ID: ALA202440

Max Phase: Preclinical

Molecular Formula: C8H9NO3

Molecular Weight: 167.16

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(/C=N/O)ccc1O

Standard InChI:  InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+

Standard InChI Key:  RJJVVYVLHWMYAA-WEVVVXLNSA-N

Associated Targets(Human)

Succinate semialdehyde dehydrogenase 19 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Gamma-amino-N-butyrate transaminase 140 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: 167.16Molecular Weight (Monoisotopic): 167.0582AlogP: 1.21#Rotatable Bonds: 2
Polar Surface Area: 62.05Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.18CX Basic pKa: 2.07CX LogP: 1.23CX LogD: 0.81
Aromatic Rings: 1Heavy Atoms: 12QED Weighted: 0.40Np Likeness Score: 0.22

References

1. Tao YH, Yuan Z, Tang XQ, Xu HB, Yang XL..  (2006)  Inhibition of GABA shunt enzymes' activity by 4-hydroxybenzaldehyde derivatives.,  16  (3): [PMID:16290145] [10.1016/j.bmcl.2005.10.040]

Source