Natural Product: ENC001448

NPs Basic Information

Download MOL File
Name
4-Oxo-1,4-dihydro-quinoline-3-carboxamide
Molecular Formula C10H8N2O2
IUPAC Name*
4-oxo-1H-quinoline-3-carboxamide
SMILES
C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)N
InChI
InChI=1S/C10H8N2O2/c11-10(14)7-5-12-8-4-2-1-3-6(8)9(7)13/h1-5H,(H2,11,14)(H,12,13)
InChIKey
CVAWACBLSANHSQ-UHFFFAOYSA-N
Synonyms
4-oxo-1,4-dihydroquinoline-3-carboxamide; 4-oxo-1H-quinoline-3-carboxamide; 4-oxo-1,4-dihydro-quinoline-3-carboxamide; 103914-79-0; SCHEMBL1165508; 4-hydroxyquinoline-3-carboxamide; 4-hydroxy-3-quinoline carboxamide; ZINC8691828; AKOS009358267; EN300-250668; Z394696406
CAS NA
PubChem CID 824670
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Quinolines and derivative
        • Subclass: Quinoline carboxamides
          • Direct Parent: Quinoline-3-carboxamides

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: 188.18 ALogp: 1.2
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 72.2 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.701

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.853 MDCK Permeability: 0.00000705
Pgp-inhibitor: 0.003 Pgp-substrate: 0.99
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.996 Plasma Protein Binding (PPB): 65.67%
Volume Distribution (VD): 1.132 Fu: 54.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.337
CYP2C19-inhibitor: 0.196 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.057 CYP2C9-substrate: 0.797
CYP2D6-inhibitor: 0.082 CYP2D6-substrate: 0.401
CYP3A4-inhibitor: 0.043 CYP3A4-substrate: 0.126

ADMET: Excretion

Clearance (CL): 3.303 Half-life (T1/2): 0.238

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.158
Drug-inuced Liver Injury (DILI): 0.806 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.636 Maximum Recommended Daily Dose: 0.053
Skin Sensitization: 0.508 Carcinogencity: 0.091
Eye Corrosion: 0.006 Eye Irritation: 0.94
Respiratory Toxicity: 0.196
*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
ENC005757 0.622 D05EJG 0.500
ENC000999 0.583 D0W7WC 0.410
ENC001345 0.583 D00YLW 0.397
ENC004871 0.527 D0K0KH 0.389
ENC000043 0.520 D07HBX 0.320
ENC000341 0.511 D03GET 0.316
ENC000140 0.500 D07ONP 0.316
ENC000042 0.480 D02IHW 0.314
ENC004706 0.473 D0QL3P 0.310
ENC000694 0.464 D0X9RY 0.306
*Note: the compound similarity was calculated by RDKIT.