ID: ALA2375629

Max Phase: Preclinical

Molecular Formula: C13H8ClN3

Molecular Weight: 241.68

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Clc1nc(-c2ccccn2)nc2ccccc12

Standard InChI:  InChI=1S/C13H8ClN3/c14-12-9-5-1-2-6-10(9)16-13(17-12)11-7-3-4-8-15-11/h1-8H

Standard InChI Key:  WEQSCSKJHXQJOB-UHFFFAOYSA-N

Associated Targets(Human)

Methionine aminopeptidase 1 614 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Methionine aminopeptidase 2 1512 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 241.68Molecular Weight (Monoisotopic): 241.0407AlogP: 3.35#Rotatable Bonds: 1
Polar Surface Area: 38.67Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.55CX LogP: 3.80CX LogD: 3.80
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.61Np Likeness Score: -1.53

References

1. Zhang F, Bhat S, Gabelli SB, Chen X, Miller MS, Nacev BA, Cheng YL, Meyers DJ, Tenney K, Shim JS, Crews P, Amzel LM, Ma D, Liu JO..  (2013)  Pyridinylquinazolines selectively inhibit human methionine aminopeptidase-1 in cells.,  56  (10): [PMID:23634668] [10.1021/jm400227z]

Source