ID: ALA4293835

Max Phase: Preclinical

Molecular Formula: C6H11NO2

Molecular Weight: 129.16

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H11NO2/c1-3(6(8)9)4-2-5(4)7/h3-5H,2,7H2,1H3,(H,8,9)/t3-,4-,5+/m0/s1

Standard InChI Key:  MCWYKGGJUASALA-VAYJURFESA-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: 129.16

Molecular Weight (Monoisotopic): 129.0790

AlogP: 0.05

#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: 4.37

CX Basic pKa: 10.06

CX LogP: -2.39

CX LogD: -2.39

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.55

Np Likeness Score: 1.47

References

1. Suemasa A, Watanabe M, Kobayashi T, Suzuki H, Fukuda H, Minami M, Shuto S..  (2018)  Design and synthesis of cyclopropane-based conformationally restricted GABA analogues as selective inhibitors for betaine/GABA transporter 1.,  28  (20): [PMID:30177378] [10.1016/j.bmcl.2018.08.031]

Source

Source(1):

• Scientific Literature