4-((4-(tert-Butyl)phenyl)sulfonyl)-1-(5-fluoro-2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole

ID: ALA4868841

Chembl Id: CHEMBL4868841

PubChem CID: 164621034

Max Phase: Preclinical

Molecular Formula: C20H22FN3O3S

Molecular Weight: 403.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C

Standard InChI:  InChI=1S/C20H22FN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3

Standard InChI Key:  SCYBRAYPNJDWEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4868841

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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: 403.48

Molecular Weight (Monoisotopic): 403.1366

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.98

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