ID: ALA4290425

Max Phase: Preclinical

Molecular Formula: C5H9NO3

Molecular Weight: 131.13

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C5H9NO3/c6-3-1-2(3)4(7)5(8)9/h2-4,7H,1,6H2,(H,8,9)/t2-,3-,4-/m1/s1

Standard InChI Key:  FUFZOZSQDHDIAI-BXXZVTAOSA-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: 131.13

Molecular Weight (Monoisotopic): 131.0582

AlogP: -1.22

#Rotatable Bonds: 2

Polar Surface Area: 83.55

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.54

CX Basic pKa: 9.68

CX LogP: -3.76

CX LogD: -3.76

Aromatic Rings: 0

Heavy Atoms: 9

QED Weighted: 0.44

Np Likeness Score: 1.53

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