ID: ALA3774880

Max Phase: Preclinical

Molecular Formula: C10H15NO2

Molecular Weight: 181.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H15NO2/c1-2-3-4-8-5-6-11-7-9(8)10(12)13/h1,8-9,11H,3-7H2,(H,12,13)/t8-,9-/m0/s1

Standard InChI Key:  NXKNVXYVTQOKCD-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: 181.24

Molecular Weight (Monoisotopic): 181.1103

AlogP: 0.71

#Rotatable Bonds: 3

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: 3.74

CX Basic pKa: 10.25

CX LogP: -1.62

CX LogD: -1.62

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.63

Np Likeness Score: 0.50

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