ID: ALA3774788

Max Phase: Preclinical

Molecular Formula: C10H19NO2

Molecular Weight: 185.27

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H19NO2/c1-2-3-4-8-5-6-11-7-9(8)10(12)13/h8-9,11H,2-7H2,1H3,(H,12,13)/t8-,9-/m0/s1

Standard InChI Key:  IVVFKMYGWPWSIP-IUCAKERBSA-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: 185.27

Molecular Weight (Monoisotopic): 185.1416

AlogP: 1.49

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: ZWITTERION

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.06

CX Basic pKa: 10.25

CX LogP: -0.81

CX LogD: -0.82

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: 0.87

References

1. Hellenbrand T, Höfner G, Wein T, Wanner KT..  (2016)  Synthesis of 4-substituted nipecotic acid derivatives and their evaluation as potential GABA uptake inhibitors.,  24  (9): [PMID:27039250] [10.1016/j.bmc.2016.03.038]

Source

Source(1):

• Scientific Literature