2-(Hydroxyimino)-3-(3-methoxyphenyl)propanoic acid

ID: ALA3799251

Chembl Id: CHEMBL3799251

PubChem CID: 127047495

Max Phase: Preclinical

Molecular Formula: C10H11NO4

Molecular Weight: 209.20

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(C/C(=N/O)C(=O)O)c1

Standard InChI:  InChI=1S/C10H11NO4/c1-15-8-4-2-3-7(5-8)6-9(11-14)10(12)13/h2-5,14H,6H2,1H3,(H,12,13)/b11-9-

Standard InChI Key:  NCIUVEYHQJSPFM-LUAWRHEFSA-N

Alternative Forms

  1. Parent:

    ALA3799251

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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: 209.20Molecular Weight (Monoisotopic): 209.0688AlogP: 1.15#Rotatable Bonds: 4
Polar Surface Area: 79.12Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 3.50CX Basic pKa: CX LogP: 1.75CX LogD: -1.62
Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.44Np Likeness Score: 0.15

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