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

ID: ALA5277255

Chembl Id: CHEMBL5277255

Max Phase: Preclinical

Molecular Formula: C27H36N4O3

Molecular Weight: 464.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H36N4O3/c1-9-10-18(3)34-23-14-12-20(27(5,6)7)16-21(23)28-26(32)25-19(4)31(30-29-25)22-15-17(2)11-13-24(22)33-8/h11-16,18H,9-10H2,1-8H3,(H,28,32)/t18-/m0/s1

Standard InChI Key:  UOXKTTLWMUQDFC-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5277255

   ---

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: 464.61

Molecular Weight (Monoisotopic): 464.2787

AlogP: 6.01

#Rotatable Bonds: 8

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.84

CX LogD: 6.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.73

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