ID: ALA4285945

Max Phase: Preclinical

Molecular Formula: C7H11NO2

Molecular Weight: 141.17

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C7H11NO2/c1-2-4(7(9)10)5-3-6(5)8/h2,4-6H,1,3,8H2,(H,9,10)/t4-,5+,6-/m1/s1

Standard InChI Key:  VZMJFEHSTASNCL-NGJCXOISSA-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: 141.17

Molecular Weight (Monoisotopic): 141.0790

AlogP: 0.22

#Rotatable Bonds: 3

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: 4.32

CX Basic pKa: 10.05

CX LogP: -2.25

CX LogD: -2.25

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.55

Np Likeness Score: 1.25

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