4-(4-((4-(tert-Butyl)phenyl)sulfonyl)-5-methyl-1H-1,2,3-triazol-1-yl)-2,5-dimethoxybenzonitrile

ID: ALA4879151

PubChem CID: 130471920

Max Phase: Preclinical

Molecular Formula: C22H24N4O4S

Molecular Weight: 440.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H24N4O4S/c1-14-21(31(27,28)17-9-7-16(8-10-17)22(2,3)4)24-25-26(14)18-12-19(29-5)15(13-23)11-20(18)30-6/h7-12H,1-6H3

Standard InChI Key:  MZPIGIZRUYSBGI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.4483   -5.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7384   -4.6019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.7374   -5.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4859   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4848   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1970   -4.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9107   -3.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9079   -3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1952   -2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6192   -4.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7059   -5.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5097   -5.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4848   -5.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5379   -3.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1482   -3.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3757   -3.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.1387   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7326   -3.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3689   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1902   -1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9565   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7772   -1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1927   -1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8992   -1.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7799   -2.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0717   -2.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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  7 10  1  0
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 13  2  1  0
  2 18  1  0
 18 19  2  0
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 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
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 30 31  3  0
  4 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879151

   ---

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: 440.53

Molecular Weight (Monoisotopic): 440.1518

AlogP: 3.59

#Rotatable Bonds: 5

Polar Surface Area: 107.10

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.70

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