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

ID: ALA4878253

PubChem CID: 130471991

Max Phase: Preclinical

Molecular Formula: C22H27N3O3S

Molecular Weight: 413.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C

Standard InChI:  InChI=1S/C22H27N3O3S/c1-14-12-19(20(28-7)13-15(14)2)25-16(3)21(23-24-25)29(26,27)18-10-8-17(9-11-18)22(4,5)6/h8-13H,1-7H3

Standard InChI Key:  MAGWKSLCLGTVDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.3795  -20.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6696  -20.5866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686  -21.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171  -19.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160  -19.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282  -20.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420  -19.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391  -19.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264  -18.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5504  -20.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372  -21.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409  -21.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484  -20.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964  -19.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280  -21.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160  -21.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692  -19.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794  -19.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9013  -19.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3069  -19.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8954  -18.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0699  -18.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638  -19.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002  -17.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1215  -17.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877  -17.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7085  -17.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240  -17.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090  -18.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
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  2 18  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  9 28  1  0
  4 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878253

   ---

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: 413.54

Molecular Weight (Monoisotopic): 413.1773

AlogP: 4.33

#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: 5.84

CX LogD: 5.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.62

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