4-((4-(tert-Butyl)phenyl)sulfonyl)-1-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazol-5-amine

ID: ALA4873947

PubChem CID: 30614732

Max Phase: Preclinical

Molecular Formula: C20H24N4O3S

Molecular Weight: 400.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1N

Standard InChI:  InChI=1S/C20H24N4O3S/c1-13-6-11-17(27-5)16(12-13)24-18(21)19(22-23-24)28(25,26)15-9-7-14(8-10-15)20(2,3)4/h6-12H,21H2,1-5H3

Standard InChI Key:  PIUANHUFEHCJIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.0122  -28.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112  -29.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597  -27.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586  -28.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707  -28.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845  -28.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817  -27.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689  -26.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930  -28.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797  -29.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834  -29.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910  -28.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390  -28.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705  -29.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586  -29.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117  -27.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220  -28.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439  -28.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6495  -27.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2380  -26.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124  -26.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064  -27.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427  -25.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640  -25.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2303  -25.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510  -25.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665  -26.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4873947

   US10550091, No. LC-38

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: 400.50

Molecular Weight (Monoisotopic): 400.1569

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 100.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -1.76

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