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

ID: ALA4863215

Chembl Id: CHEMBL4863215

Cas Number: 931314-31-7

PubChem CID: 20865737

Max Phase: Preclinical

Molecular Formula: C21H25N3O4S

Molecular Weight: 415.52

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c1

Standard InChI: InChI=1S/C21H25N3O4S/c1-14-20(29(25,26)17-10-7-15(8-11-17)21(2,3)4)22-23-24(14)18-13-16(27-5)9-12-19(18)28-6/h7-13H,1-6H3

Standard InChI Key: OIOPHIFJQXHPAF-UHFFFAOYSA-N

Parent:

ALA4863215
4-[(4-tert-butylphenyl)sulfonyl]-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSPT1 Tbio Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (99 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CRBN Tclin Protein cereblon/DNA damage-binding protein 1 (47 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 415.52	Molecular Weight (Monoisotopic): 415.1566	AlogP: 3.72	#Rotatable Bonds: 5
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: 4.66	CX LogD: 4.66
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.63	Np Likeness Score: -1.61

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]
2. Huber AD, Li Y, Lin W, Galbraith AN, Mishra A, Porter SN, Wu J, Florke Gee RR, Zhuang W, Pruett-Miller SM, Peng J, Chen T.. (2022) SJPYT-195: A Designed Nuclear Receptor Degrader That Functions as a Molecular Glue Degrader of GSPT1., 13 (8.0): [PMID:35978691] [10.1021/acsmedchemlett.2c00223]

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