ID: ALA2415011

Max Phase: Preclinical

Molecular Formula: C5H10ClNO2

Molecular Weight: 115.13

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C5H9NO2.ClH/c6-4-1-3(4)2-5(7)8;/h3-4H,1-2,6H2,(H,7,8);1H/t3-,4-;/m1./s1

Standard InChI Key:  TXHWYCAFUCZXHZ-VKKIDBQXSA-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. Nakada K, Yoshikawa M, Ide S, Suemasa A, Kawamura S, Kobayashi T, Masuda E, Ito Y, Hayakawa W, Katayama T, Yamada S, Arisawa M, Minami M, Shuto S..  (2013)  Cyclopropane-based conformational restriction of GABA by a stereochemical diversity-oriented strategy: identification of an efficient lead for potent inhibitors of GABA transports.,  21  (17): [PMID:23886812] [10.1016/j.bmc.2013.06.063]

Source

Source(1):

• Scientific Literature