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1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)-1H-1,2,4-triazole-5-carbonitrile
ID: ALA4541226
Chembl Id: CHEMBL4541226
PubChem CID: 155551410
Max Phase: Preclinical
Molecular Formula: C13H7N5O2
Molecular Weight: 265.23
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1ncnn1C(=O)c1cc(=O)[nH]c2ccccc12
Standard InChI: InChI=1S/C13H7N5O2/c14-6-11-15-7-16-18(11)13(20)9-5-12(19)17-10-4-2-1-3-8(9)10/h1-5,7H,(H,17,19)
Standard InChI Key: XXKVMXDKVFFSCX-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 265.23 | Molecular Weight (Monoisotopic): 265.0600 | AlogP: 0.68 | #Rotatable Bonds: 1 |
Polar Surface Area: 104.43 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.35 | CX Basic pKa: ┄ | CX LogP: 0.46 | CX LogD: 0.46 |
Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -1.27 |
References
1. (2015) Small molecule inhibitors of apobec3g and apobec3b, |