(S)-N-(5-(tert-butyl)-2-(pentan-2-yloxy)phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

ID: ALA5284539

Chembl Id: CHEMBL5284539

Max Phase: Preclinical

Molecular Formula: C27H36N4O4

Molecular Weight: 480.61

Names and Identifiers

Canonical SMILES:  CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C

Standard InChI:  InChI=1S/C27H36N4O4/c1-9-10-17(2)35-23-13-11-19(27(4,5)6)15-21(23)28-26(32)25-18(3)31(30-29-25)22-16-20(33-7)12-14-24(22)34-8/h11-17H,9-10H2,1-8H3,(H,28,32)/t17-/m0/s1

Standard InChI Key:  LCZDEXFSZLWZDC-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA5284539

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 480.61

Molecular Weight (Monoisotopic): 480.2737

AlogP: 5.71

#Rotatable Bonds: 9

Polar Surface Area: 87.50

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.17

CX LogD: 6.17

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.56

References

1. Li Y, Lin W, Chai SC, Wu J, Annu K, Chen T..  (2022)  Design and Optimization of 1H-1,2,3-Triazole-4-carboxamides as Novel, Potent, and Selective Inverse Agonists and Antagonists of PXR.,  65  (24.0): [PMID:36480704] [10.1021/acs.jmedchem.2c01640]

Source

Source(1):

• Scientific Literature