ID: ALA3040189

Max Phase: Preclinical

Molecular Formula: C5H9NO2

Molecular Weight: 115.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@H]1C[C@H]1CC(=O)O

Standard InChI:  InChI=1S/C5H9NO2/c6-4-1-3(4)2-5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1

Standard InChI Key:  ZHRWZBGJTSPCGJ-IMJSIDKUSA-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: -0.19

#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: 4.30

CX Basic pKa: 10.06

CX LogP: -2.93

CX LogD: -2.93

Aromatic Rings: 0

Heavy Atoms: 8

QED Weighted: 0.52

Np Likeness Score: 1.11

References

1. Kobayashi T, Suemasa A, Igawa A, Ide S, Fukuda H, Abe H, Arisawa M, Minami M, Shuto S..  (2014)  Conformationally Restricted GABA with Bicyclo[3.1.0]hexane Backbone as the First Highly Selective BGT-1 Inhibitor.,  5  (8): [PMID:25147609] [10.1021/ml500134k]

Source

Source(1):

• Scientific Literature