ID: ALA553053

Max Phase: Preclinical

Molecular Formula: C25H33ClN2O3

Molecular Weight: 408.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)[C@@H]1CCCN(CCOCCCN2c3ccccc3CCc3ccccc32)C1

Standard InChI:  InChI=1S/C25H32N2O3.ClH/c28-25(29)22-9-5-14-26(19-22)16-18-30-17-6-15-27-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)27;/h1-4,7-8,10-11,22H,5-6,9,12-19H2,(H,28,29);1H/t22-;/m1./s1

Standard InChI Key:  KZSIJATXIBEPKW-VZYDHVRKSA-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: 408.54

Molecular Weight (Monoisotopic): 408.2413

AlogP: 4.13

#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: 3.61

CX Basic pKa: 9.28

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.87

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