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

ID: ALA2094043

Chembl Id: CHEMBL2094043

PubChem CID: 11386549

Max Phase: Preclinical

Molecular Formula: C23H27Cl2F3N4O

Molecular Weight: 466.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl

Standard InChI:  InChI=1S/C23H26ClF3N4O.ClH/c1-5-13-31(19(6-2)15-7-9-16(10-8-15)23(25,26)27)22-28-21(30(3)29-22)18-12-11-17(24)14-20(18)32-4;/h7-12,14,19H,5-6,13H2,1-4H3;1H/t19-;/m0./s1

Standard InChI Key:  KARLXSIODPDOHC-FYZYNONXSA-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: 466.94

Molecular Weight (Monoisotopic): 466.1747

AlogP: 6.53

#Rotatable Bonds: 8

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.04

CX LogP: 7.39

CX LogD: 7.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.19

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