4-((4-(tert-Butyl)phenyl)sulfonyl)-1-(2,5-dimethoxyphenyl)-5-ethyl-1H-1,2,3-triazole

ID: ALA4852446

Chembl Id: CHEMBL4852446

PubChem CID: 130472017

Max Phase: Preclinical

Molecular Formula: C22H27N3O4S

Molecular Weight: 429.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nnn1-c1cc(OC)ccc1OC

Standard InChI:  InChI=1S/C22H27N3O4S/c1-7-18-21(30(26,27)17-11-8-15(9-12-17)22(2,3)4)23-24-25(18)19-14-16(28-5)10-13-20(19)29-6/h8-14H,7H2,1-6H3

Standard InChI Key:  XAVGTIZMWFMYNC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4852446

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.54

Molecular Weight (Monoisotopic): 429.1722

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 83.31

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.52

References

1. Li Y, Lin W, Wright WC, Chai SC, Wu J, Chen T..  (2021)  Building a Chemical Toolbox for Human Pregnane X Receptor Research: Discovery of Agonists, Inverse Agonists, and Antagonists Among Analogs Based on the Unique Chemical Scaffold of SPA70.,  64  (3.0): [PMID:33497575] [10.1021/acs.jmedchem.0c02201]

Source

Source(1):

• Scientific Literature