Natural Product: ENC000114

NPs Basic Information

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Name
Sulfamethoxypyridazine
Molecular Formula C11H12N4O3S
IUPAC Name*
4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide
SMILES
COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
InChIKey
VLYWMPOKSSWJAL-UHFFFAOYSA-N
Synonyms
sulfamethoxypyridazine; 80-35-3; Sulphamethoxypyridazine; Midicel; Sulfapyridazine; Depovernil; Sulfalex; Sulfametoxipiridazine; Spofadazine; Sulfdurazin; Lederkyn; Longin; 3-Sulfa-6-methoxypyridazine; Sulfamethoxypyridazinum; Lisulfen; Petrisul; Piridolo; Quinoseptyl; Retasulfin; Sulfametoxipiridazina; Sulfozona; Sultirene; Altezol; Davosin; Lentac; Medicel; Midikel; Myasul; Opinsul; Paramid; Retamid; Slosul; Vinces; Durox; Kinex; Kynex; Smop; Solfametossipiridazina; Paramid Supra; 3-Methoxy-6-sulfanylamidopyridazine; 3-Sulfanilamide-6-methoxypyridazine; 3-Sulfanilamido-6-methoxypyridazine; 6-Methoxy-3-sulfanilamidopyridazine; 6-Sulfanilamido-3-methoxypyridazine; 4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide; Retasulphine; 3-(p-Aminobenzenesulfamido)-6-methoxypyridazine; 3-p-Aminobenzenesulphonamido-6-methoxypyridazine; Benzenesulfonamide, 4-amino-N-(6-methoxy-3-pyridazinyl)-; sulfamethoxipyridazine; 4-amino-N-(6-methoxy-3-pyridazinyl)benzenesulfonamide; 4-Amino-N-(6-methoxy-3-pyridazinyl)-benzenesulfonamide; CL 13494; 6-Methoxy-3-pyridazinylsulfanilamide; Sulfamethoxypyridazine [INN]; RP 7522; CHEBI:102516; 3-(4-Aminobenzenesulfonamido)-6-methoxypyridazine; N(sup 1)-(6-Methoxy-3-pyridazinyl)sulfanilamide; NSC-757875; MLS000069641; T034E4NS2Z; N(1)-(6-Methoxy-3-pyridazinyl)sulfanilamide; NCGC00016324-01; CL-13494; N-(6-Methoxy-3-pyridazinyl)sulfanilamide; SMR000018386; Sulfamethoxipyridazinum; DSSTox_CID_3611; DSSTox_RID_77108; DSSTox_GSID_23611; Sulfamethoxypyridazine (INN); Sulfamethoxypyridazine 100 microg/mL in Acetonitrile; CAS-80-35-3; Solfametossipiridazina [DCIT]; SR-01000000179; Sulfamethoxypyridazinum [INN-Latin]; Sulfametoxipiridazina [INN-Spanish]; EINECS 201-272-5; BRN 0277076; UNII-T034E4NS2Z; Kineks; N1-(6-Methoxy-3-pyridazinyl)sulfanilamide; Lederkyn (TN); Prestwick_118; 4-Amino-N-(6-methoxy-3-pyridazinyl)benzolsulfonamid; Sulfamethoxypyridazine [USP:INN:BAN]; Spectrum_001151; Opera_ID_698; Prestwick0_000724; Prestwick1_000724; Prestwick2_000724; Prestwick3_000724; Pyridazine, sulfamethoxy-; Spectrum2_001429; Spectrum3_001462; Spectrum4_000430; Spectrum5_001187; Epitope ID:122239; Sulphamethazine Sodium Salt; Oprea1_275757; SCHEMBL93617; BSPBio_000648; BSPBio_002983; KBioGR_000760; KBioSS_001631; 5-25-12-00424 (Beilstein Handbook Reference); MLS000100719; MLS001148433; DivK1c_000239; SPECTRUM1501156; SPBio_001538; SPBio_002587; BPBio1_000714; CHEMBL268869; Sulfanilamide, N(sup 1)-(6-methoxy-3-pyridazinyl)-; 4-Amino-N-(6-methoxy-pyridazin-3-yl)-benzenesulfonamide; benzenesulfonamide,4-amino-n-(6-methoxy-3-pyridazinyl)-; DTXSID5023611; HMS500L21; KBio1_000239; KBio2_001631; KBio2_004199; KBio2_006767; KBio3_002483; ZINC49141; NINDS_000239; HMS1570A10; HMS1921L17; HMS2092J05; HMS2097A10; HMS2234F17; HMS3652H21; HMS3714A10; Pharmakon1600-01501156; SULFAMETHOXYPYRIDAZINE [MI]; 3-Methoxy-6-sulfanilamidopyridazine; HY-B1387; Tox21_110373; CCG-38976; MFCD00057372; NSC757875; s4250; SULFAMETHOXYPYRIDAZINE [MART.]; AKOS000605846; Tox21_110373_1; CS-4821; DB13773; NSC 757875; SDCCGMLS-0003277.P003; SULFAMETHOXYPYRIDAZINE [WHO-DD]; SULFAMETHOXYPYRIDAZINE [WHO-IP]; IDI1_000239; NCGC00016324-02; NCGC00016324-03; NCGC00016324-04; NCGC00016324-05; NCGC00016324-06; NCGC00016324-08; NCGC00016324-09; NCGC00022232-03; NCGC00022232-04; AC-12005; AC-32613; BS-32820; SBI-0051666.P002; Sulfamethoxypyridazine, analytical standard; AB00052228; FT-0653623; S0591; SW196429-3; SULFAMETHOXYPYRIDAZINUM [WHO-IP LATIN]; D02439; D70409; Sulfanilamide, N1-(6-methoxy-3-pyridazinyl)-; AB00052228_12; A839894; Q7636177; SR-01000000179-3; SR-01000000179-4; W-104237; BRD-K00938507-001-05-3; BRD-K00938507-001-13-7; Sulfamethoxypyridazine 1000 microg/mL in Acetonitrile; 4-amino-N-[6-(methyloxy)pyridazin-3-yl]benzenesulfonamide; Sulfamethoxypyridazine, VETRANAL(TM), analytical standard; Sulfamethoxypyridazine, European Pharmacopoeia (EP) Reference Standard
CAS 80-35-3
PubChem CID 5330
ChEMBL ID CHEMBL268869
*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: 280.31 ALogp: 0.3
HBD: 2 HBA: 7
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 116.0 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.817

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.915 MDCK Permeability: 0.00001360
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.17 Plasma Protein Binding (PPB): 83.91%
Volume Distribution (VD): 0.774 Fu: 13.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.366
CYP2C19-inhibitor: 0.261 CYP2C19-substrate: 0.171
CYP2C9-inhibitor: 0.472 CYP2C9-substrate: 0.788
CYP2D6-inhibitor: 0.167 CYP2D6-substrate: 0.717
CYP3A4-inhibitor: 0.358 CYP3A4-substrate: 0.127

ADMET: Excretion

Clearance (CL): 1.272 Half-life (T1/2): 0.109

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.879
Drug-inuced Liver Injury (DILI): 0.99 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.039 Carcinogencity: 0.619
Eye Corrosion: 0.003 Eye Irritation: 0.142
Respiratory Toxicity: 0.118
*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 0.561 D07SYJ 0.582
ENC000109 0.507 D0R9OH 0.563
ENC000113 0.500 D07JJS 0.563
ENC000111 0.452 D0H1GJ 0.561
ENC000115 0.414 D0D4CY 0.554
ENC001224 0.314 D0T1GT 0.543
ENC001517 0.313 D07PAO 0.521
ENC001351 0.258 D05LKP 0.507
ENC002077 0.250 D0V9YR 0.500
ENC001512 0.240 D09TBD 0.478
*Note: the compound similarity was calculated by RDKIT.