Natural Product: ENC001224

NPs Basic Information

Download MOL File
Name
N-(4,6-Dimethyl-2-pyrimidinyl)-4-(4-nitrobenzylideneamino)benzenesulfonamide
Molecular Formula C19H17N5O4S
IUPAC Name*
N-(4,6-dimethylpyrimidin-2-yl)-4-[(4-nitrophenyl)methylideneamino]benzenesulfonamide
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=CC=C(C=C3)[N+](=O)[O-])C
InChI
InChI=1S/C19H17N5O4S/c1-13-11-14(2)22-19(21-13)23-29(27,28)18-9-5-16(6-10-18)20-12-15-3-7-17(8-4-15)24(25)26/h3-12H,1-2H3,(H,21,22,23)
InChIKey
PYJURCWCTIZJHX-UHFFFAOYSA-N
Synonyms
Oprea1_431682; ZINC1052525; STK662332; AKOS005525851; N-(4,6-Dimethyl-2-pyrimidinyl)-4-(4-nitrobenzylideneamino)benzenesulfonamide; N-(4,6-dimethylpyrimidin-2-yl)-4-{[(E)-(4-nitrophenyl)methylidene]amino}benzenesulfonamide; N-(4,6-Dimethyl-2-pyrimidinyl)-4-([(E)-(4-nitrophenyl)methylidene]amino)benzenesulfonamide #; N~1~-(4,6-dimethyl-2-pyrimidinyl)-4-{[(E)-1-(4-nitrophenyl)methylidene]amino}-1-benzenesulfonamide
CAS NA
PubChem CID 542809
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzenesulfonamides
          • Direct Parent: Benzenesulfonamides

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: 411.4 ALogp: 2.1
HBD: 1 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 139.0 Aromatic Rings: 3
Heavy Atoms: 29 QED Weighted: 0.366

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.994 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0.016 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.382 Plasma Protein Binding (PPB): 99.14%
Volume Distribution (VD): 0.342 Fu: 1.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.489 CYP1A2-substrate: 0.655
CYP2C19-inhibitor: 0.441 CYP2C19-substrate: 0.066
CYP2C9-inhibitor: 0.661 CYP2C9-substrate: 0.076
CYP2D6-inhibitor: 0.207 CYP2D6-substrate: 0.088
CYP3A4-inhibitor: 0.65 CYP3A4-substrate: 0.827

ADMET: Excretion

Clearance (CL): 1.185 Half-life (T1/2): 0.134

ADMET: Toxicity

hERG Blockers: 0.721 Human Hepatotoxicity (H-HT): 0.951
Drug-inuced Liver Injury (DILI): 0.989 AMES Toxicity: 0.973
Rat Oral Acute Toxicity: 0.58 Maximum Recommended Daily Dose: 0.314
Skin Sensitization: 0.262 Carcinogencity: 0.924
Eye Corrosion: 0.003 Eye Irritation: 0.056
Respiratory Toxicity: 0.804
*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
ENC000113 0.529 D0V9YR 0.529
ENC000112 0.394 D0H1GJ 0.394
ENC000109 0.316 D02ZTJ 0.356
ENC000114 0.314 D09MGR 0.333
ENC000034 0.306 D05LKP 0.316
ENC002379 0.278 D05UWI 0.316
ENC004461 0.278 D07SYJ 0.314
ENC001364 0.271 D09TBD 0.313
ENC001517 0.255 D0A4YE 0.309
ENC001406 0.252 D0T1GT 0.308
*Note: the compound similarity was calculated by RDKIT.