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

Alternative Forms

  1. Parent:

    ALA4541226

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Associated Targets(Human)

APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3B Tbio DNA dC->dU-editing enzyme APOBEC-3B (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APOBEC3A Tchem Probable DNA dC->dU-editing enzyme APOBEC-3A (890 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 265.23Molecular Weight (Monoisotopic): 265.0600AlogP: 0.68#Rotatable Bonds: 1
Polar Surface Area: 104.43Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.35CX Basic pKa: CX LogP: 0.46CX LogD: 0.46
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.70Np Likeness Score: -1.27

References

1.  (2015)  Small molecule inhibitors of apobec3g and apobec3b, 

Source