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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.