Natural Product: ENC000113

NPs Basic Information

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Name
Sulfamethazine
Molecular Formula C12H14N4O2S
IUPAC Name*
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
InChI
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKey
ASWVTGNCAZCNNR-UHFFFAOYSA-N
Synonyms
sulfamethazine; Sulfadimidine; 57-68-1; Sulfadimerazine; Sulfamezathine; Sulphamethazine; Sulfadimethyldiazine; Sulfadimethylpyrimidine; 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide; Sulphamezathine; Sulfadimezine; Sulfadimidin; Sulphadimidine; Sulphadimethylpyrimidine; Sulfadimesin; Sulfadimesine; Sulfadimezin; Sulfadimidinum; Sulfametazyny; Sulfamethiazine; Sulphamethasine; Sulphamidine; Sulphodimezine; Sulfadine; Cremomethazine; Sulfadimidina; Sulfametazina; Sulfodimezine; Azolmetazin; Dimezathine; Intradine; Kelametazine; Pirmazin; Spanbolet; Sulfodimesin; Superseptil; Superseptyl; Vertolan; Diazil; Mermeth; Neasina; Neazina; Sulfa-Isodimerazine; Dimidin-R; Hava-Span; 4,6-Dimethyl-2-sulfanilamidopyrimidine; Calfspan Tablets; Sa III; 4-Amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide; Sulfamidine; 2-Sulfanilamido-4,6-dimethylpyrimidine; SulfaSURE SR Bolus; N-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide; Benzenesulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)-; Diazil (the sulfanilamide); Primazin; 2-(p-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine; A-502; 6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin; N(1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide; NCI-C56600; N(1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide; 4-Amino-N-(2,6-dimethyl-4-pyrimidinyl)benzenesulfonamide; Sulmet; Sulfadimidine;Sulfadimerazine; (p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin; Sulfadimidine (INN); Sulfamethazine (USP); Sulfamethazine [USP]; 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidine; N(sup 1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide; CHEBI:102265; Sulfadimezinum; 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-1-sulfonamide; NSC-67457; NSC-683529; Sulfanilamide, N(sup1)-(4,6-dimethyl-2-pyrimidinyl)-; MLS000069711; 4-Amino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide; Solfadimidina; n(sup1)-(2,6-Dimethylpyrimid-4-yl)sulfanilamide; N(Sup1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide; NSC67457; Sulfadimidine-d4; Sulfanilamide, N1-(4,6-dimethyl-2-pyrimidinyl)-; Sulka S Boluses; N(Sup1)-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide; NSC683529; 48U51W007F; 4,6-Dimethylsulfadiazine; BN-2409; NCGC00018243-07; SMR000017409; Solfadimidina [DCIT]; Sulfametazyny [Polish]; DSSTox_CID_1290; Sulfamethazine 100 microg/mL in Acetonitrile; SULFADIMIDINE [INN]; DSSTox_RID_76062; DSSTox_GSID_21290; SMZ; Sulfadimidinum [INN-Latin]; Sulfadimidina [INN-Spanish]; Sulfametazina [Italian]; Sulfadimidine [INN:BAN]; CAS-57-68-1; BN 2409; CCRIS 3701; Sulfamezathine (TN); HSDB 4157; EINECS 200-346-4; MFCD00006066; NSC 67457; BRN 0261304; N(sup 1)-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide; sulfamethazone; Diazilsulfadine; Calfspan; Panazin; AI3-26817; Sulka k boluses; S-Dimidine; Dimidim-R; UNII-48U51W007F; (p-Aminobenzolsulfonyl)-2-amino-4,6-dimethylpyrimidin [German]; 6-(4'-Aminobenzol-sulfonamido)-2,4-dimethylpyrimidin [German]; Sulfadimidine,(S); Sulfanilamide, N(1)-(4,6-dimethyl-2-pyrimidinyl)-; Sulfadimidine-13C6; 4-Amino-N-(4,6-dimethyl-2-pyrimidyl)benzenesulfonamide; Sentry aq mardel biospheres maracyn plus; Spectrum_000990; [(4-Aminophenyl)sulfonyl](4,6-dimethylpyrimidin-2-yl)amine; 4-amino-N-(4; Opera_ID_1374; Prestwick0_000775; Prestwick1_000775; Prestwick2_000775; Prestwick3_000775; Spectrum2_001321; Spectrum3_001700; Spectrum4_000344; Spectrum5_001270; Sulfamethazine, >=99%; CHEMBL446; Epitope ID:122238; Cambridge id 5251384; NCIOpen2_003489; BIDD:PXR0093; Oprea1_142608; Oprea1_677935; BSPBio_000850; BSPBio_003260; CBDivE_012932; KBioGR_000747; KBioSS_001470; SULFAMETHAZINE [HSDB]; SULFAMETHAZINE [IARC]; 5-25-10-00250 (Beilstein Handbook Reference); MLS000103403; MLS001077331; MLS002454449; DivK1c_000293; SCHEMBL151305; SPECTRUM1500548; SULFADIMIDINE [MART.]; SULFAMETHAZINE [VANDF]; SPBio_001441; SPBio_002789; SULFADIMIDINE [WHO-DD]; SULFADIMIDINE [WHO-IP]; BPBio1_000936; SULFAMETHAZINE [USP-RS]; DTXSID6021290; Sulfanilamide, N(sup 1)-(4,6-dimethyl-2-pyrimidinyl)-; ASWVTGNCAZCNNR-UHFFFAOYSA-; HMS500O15; KBio1_000293; KBio2_001470; KBio2_004038; KBio2_006606; KBio3_002480; ZINC57494; NINDS_000293; HMS1921A17; HMS2092I19; HMS3652K03; Pharmakon1600-01500548; SULFADIMIDINE [EP IMPURITY]; SULFAMETHAZINE [GREEN BOOK]; ALBB-033473; BCP28439; HY-B0035; SULFADIMIDINE [EP MONOGRAPH]; Sulfadimidine for peak identification; SULFAMETHAZINE [ORANGE BOOK]; Tox21_110847; Tox21_202221; Tox21_303006; CCG-39259; NSC757326; s3133; STK097514; SULFADIMIDINUM [WHO-IP LATIN]; SULFAMETHAZINE [USP MONOGRAPH]; AKOS000119894; SULFOSE COMPONENT SULFAMETHAZINE; Tox21_110847_1; DB01582; MS-1576; NSC-757326; IDI1_000293; TERFONYL COMPONENT SULFAMETHAZINE; LANTRISUL COMPONENT SULFAMETHAZINE; NCGC00018243-01; NCGC00018243-02; NCGC00018243-03; NCGC00018243-04; NCGC00018243-05; NCGC00018243-06; NCGC00018243-08; NCGC00018243-09; NCGC00021490-03; NCGC00021490-04; NCGC00021490-05; NCGC00021490-06; NCGC00256371-01; NCGC00259770-01; SULFALOID COMPONENT SULFAMETHAZINE; WLN: T6N CNJ BMSWR DZ& D1 F1; AC-16126; NEOTRIZINE COMPONENT SULFAMETHAZINE; SULFAMETHAZINE COMPONENT OF SULFOSE; Sulfanilamide,6-dimethyl-4-pyrimidinyl)-; SBI-0051522.P003; SULFAMETHAZINE (TRISULFAPYRIMIDINES); SULFAMETHAZINE COMPONENT OF TERFONYL; TRISULFAPYRIMIDINES (SULFAMETHAZINE); SULFAMETHAZINE COMPONENT OF LANTRISUL; SULFAMETHAZINE COMPONENT OF SULFALOID; FT-0655603; FT-0674743; N1-(4,6-Dimethyl-2-pyrimidyl)sulfanilamide; SULFAMETHAZINE COMPONENT OF NEOTRIZINE; SW219689-1; Benzenesulfonamide,6-dimethyl-4-pyrimidinyl)-; EN300-16843; TRIPLE SULFOID COMPONENT SULFAMETHAZINE; C19530; D02436; N1-(4,6-Dimethyl-2-pyrimidinyl)sulfanilamide; Sulfamethazine 1000 microg/mL in Acetonitrile; AB00052097_12; AB00052097_13; SULFAMETHAZINE COMPONENT OF TRIPLE SULFOID; A831551; SR-01000000211; Sulfamethazine, Vetec(TM) reagent grade, >=99%; Sulfamethazine, VETRANAL(TM), analytical standard; Q3976823; SR-01000000211-3; W-105450; 4-amino-N-(4,6-dimethyl-2-pyridyl)benzenesulfonamide; BRD-K11640013-001-02-6; BRD-K11640013-236-03-6; Z56791687; 2-(4-Aminobenzenesulfonylamino)-4,6-dimethylpyrimidine; F1443-4796; TRISULFAPYRIMIDINES (SULFAMETHAZINE) [ORANGE BOOK]; Sulfadimidine, European Pharmacopoeia (EP) Reference Standard; (4-AMINO-N-(4,6-DIMETHYL-2-PYRIMIDINYL)BENZENE SULFONAMIDE; 4-amino-N~1~-(4,6-dimethyl-2-pyrimidinyl)-1-benzenesulfonamide; HSDB 4157; HSDB 4157; HSDB 4157;Sulfadimidine;Sulfadimerazine; Sulfamethazine, United States Pharmacopeia (USP) Reference Standard; Sulfadimidine for peak identification, European Pharmacopoeia (EP) Reference Standard
CAS 57-68-1
PubChem CID 5327
ChEMBL ID CHEMBL446
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzenesulfonamides
          • Direct Parent: Aminobenzenesulfonamides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 278.33 ALogp: 0.3
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 106.0 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.837

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.213 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 83.49%
Volume Distribution (VD): 0.444 Fu: 24.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.047 CYP1A2-substrate: 0.527
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.065
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.315 CYP3A4-substrate: 0.664

ADMET: Excretion

Clearance (CL): 2.537 Half-life (T1/2): 0.239

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.931
Drug-inuced Liver Injury (DILI): 0.986 AMES Toxicity: 0.085
Rat Oral Acute Toxicity: 0.07 Maximum Recommended Daily Dose: 0.066
Skin Sensitization: 0.104 Carcinogencity: 0.933
Eye Corrosion: 0.003 Eye Irritation: 0.083
Respiratory Toxicity: 0.44
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000112 0.672 D0V9YR 1.000
ENC000109 0.538 D0H1GJ 0.672
ENC001224 0.529 D09TBD 0.578
ENC000114 0.500 D0R9OH 0.571
ENC000111 0.459 D07JJS 0.547
ENC000115 0.421 D07SYJ 0.544
ENC001517 0.333 D05LKP 0.538
ENC000798 0.275 D07PAO 0.507
ENC000392 0.265 D0T1GT 0.486
ENC000098 0.257 D0D4CY 0.471
*Note: the compound similarity was calculated by RDKIT.