ID: ALA553068

Max Phase: Preclinical

Molecular Formula: C24H31ClN2O3

Molecular Weight: 394.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)CC1CCN(CCOCCN2c3ccccc3CCc3ccccc32)C1

Standard InChI:  InChI=1S/C24H30N2O3.ClH/c27-24(28)17-19-11-12-25(18-19)13-15-29-16-14-26-22-7-3-1-5-20(22)9-10-21-6-2-4-8-23(21)26;/h1-8,19H,9-18H2,(H,27,28);1H

Standard InChI Key:  LZXDBUAPVQHYPD-UHFFFAOYSA-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: 394.52

Molecular Weight (Monoisotopic): 394.2256

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 53.01

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa: 9.49

CX LogP: 1.34

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -0.68

References

1. Andersen KE, Sørensen JL, Lau J, Lundt BF, Petersen H, Huusfeldt PO, Suzdak PD, Swedberg MD..  (2001)  Synthesis of novel gamma-aminobutyric acid (GABA) uptake inhibitors. 5.(1) Preparation and structure-activity studies of tricyclic analogues of known GABA uptake inhibitors.,  44  (13): [PMID:11405652] [10.1021/jm990513k]

Source

Source(1):

• Scientific Literature