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

ID: ALA4875872

PubChem CID: 130471915

Max Phase: Preclinical

Molecular Formula: C23H29N3O4S

Molecular Weight: 443.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1OC

Standard InChI:  InChI=1S/C23H29N3O4S/c1-8-16-13-21(30-7)19(14-20(16)29-6)26-15(2)22(24-25-26)31(27,28)18-11-9-17(10-12-18)23(3,4)5/h9-14H,8H2,1-7H3

Standard InChI Key:  ZJKGVLVEIMGMIE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   44.2604  -29.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.5505  -28.9154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   43.5495  -29.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2981  -27.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2969  -28.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0091  -28.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7229  -28.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7200  -27.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0073  -27.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4313  -28.6459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5181  -29.4626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3218  -29.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7293  -28.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1773  -28.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0089  -29.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.2969  -29.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3501  -27.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9603  -28.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7822  -28.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1879  -27.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7763  -26.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9508  -26.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5447  -27.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1811  -26.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0024  -26.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7686  -25.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5894  -25.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0049  -26.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7114  -25.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5899  -27.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5889  -26.1922    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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  7 10  1  0
  6 15  1  0
 15 16  1  0
 14 17  1  0
 13  2  1  0
  2 18  1  0
 18 19  2  0
 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
 28 29  1  0
  4 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875872

   ---

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: 443.57

Molecular Weight (Monoisotopic): 443.1879

AlogP: 4.29

#Rotatable Bonds: 6

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: 5.61

CX LogD: 5.61

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -1.48

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