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

ID: ALA4877818

Chembl Id: CHEMBL4877818

PubChem CID: 130472013

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3S

Molecular Weight: 430.92

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19ClN4O3S/c1-20(2,3)13-5-8-15(9-6-13)29(26,27)19-17(12-22)25(24-23-19)16-11-14(21)7-10-18(16)28-4/h5-11H,1-4H3

Standard InChI Key:  HJLVPAJNINYELC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4877818

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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: 430.92

Molecular Weight (Monoisotopic): 430.0866

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 97.87

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.85

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