ID: ALA284115

Max Phase: Preclinical

Molecular Formula: C5H9NO2

Molecular Weight: 115.13

Molecule Type: Small molecule

Representations

Synonyms (1): 2-MeTACA
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C(=C\CN)C(=O)O

Standard InChI:  InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h2H,3,6H2,1H3,(H,7,8)/b4-2+

Standard InChI Key:  TVVRNFOZHWBSAV-DUXPYHPUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 115.13

Molecular Weight (Monoisotopic): 115.0633

AlogP: -0.02

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.40

CX Basic pKa: 9.66

CX LogP: -2.34

CX LogD: -2.34

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.50

Np Likeness Score: 1.77

References

1. Chebib M, Johnston GA..  (2000)  GABA-Activated ligand gated ion channels: medicinal chemistry and molecular biology.,  43  (8): [PMID:10780899] [10.1021/jm9904349]

2. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR..  (2008)  Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships.,  51  (13): [PMID:18528996] [10.1021/jm7015842]

Source

Source(1):

• Scientific Literature