(S)-[5-(2-Chloro-4,5-dimethoxy-phenyl)-1-methyl-1H-[1,2,4]triazol-3-yl]-(1-phenyl-butyl)-propyl-amine hydrochloride

ID: ALA3085418

Chembl Id: CHEMBL3085418

PubChem CID: 11236939

Max Phase: Preclinical

Molecular Formula: C24H32Cl2N4O2

Molecular Weight: 442.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2cc(OC)c(OC)cc2Cl)n(C)n1.Cl

Standard InChI:  InChI=1S/C24H31ClN4O2.ClH/c1-6-11-20(17-12-9-8-10-13-17)29(14-7-2)24-26-23(28(3)27-24)18-15-21(30-4)22(31-5)16-19(18)25;/h8-10,12-13,15-16,20H,6-7,11,14H2,1-5H3;1H/t20-;/m0./s1

Standard InChI Key:  IUWNWGRVFSARFP-BDQAORGHSA-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

Calculated Properties

Molecular Weight: 442.99

Molecular Weight (Monoisotopic): 442.2136

AlogP: 5.91

#Rotatable Bonds: 10

Polar Surface Area: 52.41

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.84

References

1. Lowe RF, Nelson J, Dang TN, Crowe PD, Pahuja A, McCarthy JR, Grigoriadis DE, Conlon P, Saunders J, Chen C, Szabo T, Chen TK, Bozigian H..  (2005)  Rational design, synthesis, and structure-activity relationships of aryltriazoles as novel corticotropin-releasing factor-1 receptor antagonists.,  48  (5): [PMID:15743196] [10.1021/jm049339c]

Source

Source(1):

• Scientific Literature