Natural Product: ENC001611

NPs Basic Information

Download MOL File
Name
[4-Amino-2-(benzylamino)-1,3-thiazol-5-yl](4-fluorophenyl)methanone
Molecular Formula C17H14FN3OS
IUPAC Name*
[4-amino-2-(benzylamino)-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
SMILES
C1=CC=C(C=C1)CNC2=NC(=C(S2)C(=O)C3=CC=C(C=C3)F)N
InChI
InChI=1S/C17H14FN3OS/c18-13-8-6-12(7-9-13)14(22)15-16(19)21-17(23-15)20-10-11-4-2-1-3-5-11/h1-9H,10,19H2,(H,20,21)
InChIKey
JFBJKTYJJCAKHN-UHFFFAOYSA-N
Synonyms
[4-amino-2-(benzylamino)-1,3-thiazol-5-yl](4-fluorophenyl)methanone; ZINC4722374; STK781672; AKOS001754627; NCGC00318368-01; AB01311719-01; Methanone, [4-amino-2-[(phenylmethyl)amino]-5-thiazolyl](4-fluorophenyl)-
CAS NA
PubChem CID 5297493
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl-phenylketones

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: 327.4 ALogp: 4.7
HBD: 2 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.881 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0.471 Pgp-substrate: 0.959
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.853 Plasma Protein Binding (PPB): 96.89%
Volume Distribution (VD): 0.784 Fu: 3.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.967 CYP1A2-substrate: 0.66
CYP2C19-inhibitor: 0.956 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.906 CYP2C9-substrate: 0.027
CYP2D6-inhibitor: 0.918 CYP2D6-substrate: 0.127
CYP3A4-inhibitor: 0.916 CYP3A4-substrate: 0.252

ADMET: Excretion

Clearance (CL): 7.571 Half-life (T1/2): 0.036

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.949
Drug-inuced Liver Injury (DILI): 0.979 AMES Toxicity: 0.85
Rat Oral Acute Toxicity: 0.161 Maximum Recommended Daily Dose: 0.942
Skin Sensitization: 0.099 Carcinogencity: 0.744
Eye Corrosion: 0.003 Eye Irritation: 0.406
Respiratory Toxicity: 0.064
*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
ENC001400 0.391 D0X7GL 0.391
ENC000209 0.386 D0YB1G 0.372
ENC000302 0.356 D02IHW 0.352
ENC000077 0.345 D0Y7EM 0.349
ENC000093 0.338 D03CJL 0.349
ENC001449 0.330 D06LHG 0.348
ENC001352 0.319 D0G1VX 0.345
ENC001291 0.319 D0J1MI 0.344
ENC000908 0.318 D0H6TP 0.341
ENC003516 0.315 D0X5UN 0.336
*Note: the compound similarity was calculated by RDKIT.