3-(4-Chlorophenyl)-2-(hydroxyimino)propanoic acid

ID: ALA3798669

Chembl Id: CHEMBL3798669

Cas Number: 139109-51-6

PubChem CID: 14900044

Max Phase: Preclinical

Molecular Formula: C9H8ClNO3

Molecular Weight: 213.62

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)/C(Cc1ccc(Cl)cc1)=N\O

Standard InChI:  InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)5-8(11-14)9(12)13/h1-4,14H,5H2,(H,12,13)/b11-8-

Standard InChI Key:  YUOJENBXMNINIF-FLIBITNWSA-N

Alternative Forms

Associated Targets(Human)

CTBP2 Tchem C-terminal-binding protein 2 (36 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

Calculated Properties

Molecular Weight: 213.62Molecular Weight (Monoisotopic): 213.0193AlogP: 1.80#Rotatable Bonds: 3
Polar Surface Area: 69.89Molecular Species: ACIDHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.31CX Basic pKa: CX LogP: 2.51CX LogD: -0.91
Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.46Np Likeness Score: -0.04

References

1. Korwar S, Morris BL, Parikh HI, Coover RA, Doughty TW, Love IM, Hilbert BJ, Royer WE, Kellogg GE, Grossman SR, Ellis KC..  (2016)  Design, synthesis, and biological evaluation of substrate-competitive inhibitors of C-terminal Binding Protein (CtBP).,  24  (12): [PMID:27156192] [10.1016/j.bmc.2016.04.037]

Source