ID: ALA3793835

Max Phase: Preclinical

Molecular Formula: C12H12N4O

Molecular Weight: 228.25

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccnc(N/N=C/c2ccccc2O)n1

Standard InChI:  InChI=1S/C12H12N4O/c1-9-6-7-13-12(15-9)16-14-8-10-4-2-3-5-11(10)17/h2-8,17H,1H3,(H,13,15,16)/b14-8+

Standard InChI Key:  VBMSJVNNIUGQOG-RIYZIHGNSA-N

Associated Targets(Human)

KDM5A Tchem Lysine-specific demethylase 5A (893 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: 228.25Molecular Weight (Monoisotopic): 228.1011AlogP: 1.94#Rotatable Bonds: 3
Polar Surface Area: 70.40Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.76CX Basic pKa: 3.50CX LogP: 2.38CX LogD: 2.36
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.62Np Likeness Score: -1.48

References

1. Wu X, Fang Z, Yang B, Zhong L, Yang Q, Zhang C, Huang S, Xiang R, Suzuki T, Li LL, Yang SY..  (2016)  Discovery of KDM5A inhibitors: Homology modeling, virtual screening and structure-activity relationship analysis.,  26  (9): [PMID:27020306] [10.1016/j.bmcl.2016.03.048]

Source