ID: ALA3792463

Max Phase: Preclinical

Molecular Formula: C13H8O4

Molecular Weight: 228.20

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=c1c2ccccc2oc2c(O)ccc(O)c12

Standard InChI:  InChI=1S/C13H8O4/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6,14-15H

Standard InChI Key:  YVXJETAOWDKWOW-UHFFFAOYSA-N

Associated Targets(Human)

KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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: 228.20Molecular Weight (Monoisotopic): 228.0423AlogP: 2.36#Rotatable Bonds: 0
Polar Surface Area: 70.67Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.32CX Basic pKa: CX LogP: 3.00CX LogD: 2.95
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.46Np Likeness Score: 1.21

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