ID: ALA545690

Max Phase: Preclinical

Molecular Formula: C25H32ClNO3

Molecular Weight: 393.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)[C@H]1CCCN(CCOCCC2c3ccccc3CCc3ccccc32)C1

Standard InChI:  InChI=1S/C25H31NO3.ClH/c27-25(28)21-8-5-14-26(18-21)15-17-29-16-13-24-22-9-3-1-6-19(22)11-12-20-7-2-4-10-23(20)24;/h1-4,6-7,9-10,21,24H,5,8,11-18H2,(H,27,28);1H/t21-;/m0./s1

Standard InChI Key:  BJTZPQBUOUKBID-BOXHHOBZSA-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: 393.53

Molecular Weight (Monoisotopic): 393.2304

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 49.77

Molecular Species: ZWITTERION

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa: 9.28

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -0.43

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