4-(4-tert-butylphenylsulfonyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole

ID: ALA4874083

PubChem CID: 18591996

Max Phase: Preclinical

Molecular Formula: C21H25N3O3S

Molecular Weight: 399.52

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H25N3O3S/c1-14-7-12-19(27-6)18(13-14)24-15(2)20(22-23-24)28(25,26)17-10-8-16(9-11-17)21(3,4)5/h7-13H,1-6H3

Standard InChI Key:  XQAAHNAFJONDOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Associated Targets(Human)

NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 399.52Molecular Weight (Monoisotopic): 399.1617AlogP: 4.02#Rotatable Bonds: 4
Polar Surface Area: 74.08Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 5.33CX LogD: 5.33
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.66Np Likeness Score: -1.82

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