Natural Product: ENC001354

NPs Basic Information

Download MOL File
Name
N-(2,3-Dimethylphenyl)-2-((4-phenyl-1H-imidazol-2-yl)thio)acetamide
Molecular Formula C19H19N3OS
IUPAC Name*
N-(2,3-dimethylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NC=C(N2)C3=CC=CC=C3)C
InChI
InChI=1S/C19H19N3OS/c1-13-7-6-10-16(14(13)2)21-18(23)12-24-19-20-11-17(22-19)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,20,22)(H,21,23)
InChIKey
MVBJAPWJNOFGMS-UHFFFAOYSA-N
Synonyms
312278-95-8; N-(2,3-Dimethylphenyl)-2-((4-phenyl-1H-imidazol-2-yl)thio)acetamide; N-(2,3-dimethylphenyl)-2-[(4-phenyl-1H-imidazol-2-yl)thio]acetamide; Cambridge id 5927802; Oprea1_434997; Oprea1_495745; CHEMBL1398569; HMS1807D17; ZINC4565091; STK735635; ZINC00051853; AKOS000568349; N-(2,3-Dimethyl-phenyl)-2-(4-phenyl-1H-imidazol-2-ylsulfanyl)-acetamide; N-(2,3-dimethylphenyl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide; NCGC00102580-01; EU-0018308; AB00101070-01; SR-01000519341; SR-01000519341-1; Acetamide, 2-(4-phenyl-2-imidazolylthio)-N-(2,3-dimethylphenyl)-; N-(2,3-Dimethylphenyl)-2-[(4-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide; N-(2,3-Dimethylphenyl)-2-[(4-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide #
CAS NA
PubChem CID 593949
ChEMBL ID CHEMBL1398569
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azoles
        • Subclass: Imidazoles
          • Direct Parent: Phenylimidazoles

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: 337.4 ALogp: 4.2
HBD: 2 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 83.1 Aromatic Rings: 3
Heavy Atoms: 24 QED Weighted: 0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.87 MDCK Permeability: 0.00002360
Pgp-inhibitor: 0.065 Pgp-substrate: 0.029
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.388 Plasma Protein Binding (PPB): 99.42%
Volume Distribution (VD): 0.466 Fu: 0.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.944 CYP1A2-substrate: 0.674
CYP2C19-inhibitor: 0.962 CYP2C19-substrate: 0.103
CYP2C9-inhibitor: 0.933 CYP2C9-substrate: 0.857
CYP2D6-inhibitor: 0.771 CYP2D6-substrate: 0.53
CYP3A4-inhibitor: 0.924 CYP3A4-substrate: 0.536

ADMET: Excretion

Clearance (CL): 10.256 Half-life (T1/2): 0.742

ADMET: Toxicity

hERG Blockers: 0.199 Human Hepatotoxicity (H-HT): 0.366
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.922
Rat Oral Acute Toxicity: 0.076 Maximum Recommended Daily Dose: 0.273
Skin Sensitization: 0.947 Carcinogencity: 0.12
Eye Corrosion: 0.004 Eye Irritation: 0.625
Respiratory Toxicity: 0.948
*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
ENC001388 0.398 D05FTJ 0.451
ENC001109 0.363 D05UWI 0.365
ENC003390 0.355 D09VXM 0.347
ENC000321 0.338 D0Y7EM 0.337
ENC001352 0.337 D0J6WW 0.333
ENC001307 0.333 D0YB1G 0.333
ENC005445 0.326 D09ZXR 0.331
ENC000732 0.318 D0M9DC 0.330
ENC003342 0.317 D0P3JU 0.323
ENC005446 0.313 D0L6DA 0.323
*Note: the compound similarity was calculated by RDKIT.