ID: ALA545694

Max Phase: Preclinical

Molecular Formula: C24H29Cl3N2O3

Molecular Weight: 463.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)[C@@H]1CCCN(CCOCCN2c3cc(Cl)ccc3CCc3ccc(Cl)cc32)C1

Standard InChI:  InChI=1S/C24H28Cl2N2O3.ClH/c25-20-7-5-17-3-4-18-6-8-21(26)15-23(18)28(22(17)14-20)11-13-31-12-10-27-9-1-2-19(16-27)24(29)30;/h5-8,14-15,19H,1-4,9-13,16H2,(H,29,30);1H/t19-;/m1./s1

Standard InChI Key:  PMTZTCZFJYDWAV-FSRHSHDFSA-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: 463.41

Molecular Weight (Monoisotopic): 462.1477

AlogP: 5.04

#Rotatable Bonds: 7

Polar Surface Area: 53.01

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: 9.25

CX LogP: 2.88

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -0.92

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