4-((4-(tert-butyl)phenyl)sulfonyl)-1-(2,5-dimethoxy-4-methylphenyl)-5-methyl-1H-1,2,3-triazole

ID: ALA4876988

PubChem CID: 130472047

Max Phase: Preclinical

Molecular Formula: C22H27N3O4S

Molecular Weight: 429.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)c(OC)cc1C

Standard InChI:  InChI=1S/C22H27N3O4S/c1-14-12-20(29-7)18(13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3

Standard InChI Key:  UWVFTNIGIINRMA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.1552  -29.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4454  -29.0103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.4444  -29.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1929  -27.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1917  -28.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9039  -28.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6177  -28.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6149  -27.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9021  -27.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3262  -28.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4129  -29.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2166  -29.7262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6241  -29.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0722  -28.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9037  -29.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1918  -29.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2449  -27.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8552  -28.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6771  -28.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0827  -27.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6711  -26.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8456  -26.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4396  -27.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0759  -26.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8972  -26.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6635  -25.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4842  -25.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8997  -26.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6062  -25.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4847  -27.1043    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
M  END

Alternative Forms

1. Parent:

   

   ALA4876988

   ---

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: 429.54

Molecular Weight (Monoisotopic): 429.1722

AlogP: 4.03

#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: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.50

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