1-(2,5-Dimethoxyphenyl)-4-((4-methoxyphenyl)sulfonyl)-5-methyl-1H-1,2,3-triazole

ID: ALA4877391

PubChem CID: 20865701

Max Phase: Preclinical

Molecular Formula: C18H19N3O5S

Molecular Weight: 389.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1

Standard InChI:  InChI=1S/C18H19N3O5S/c1-12-18(27(22,23)15-8-5-13(24-2)6-9-15)19-20-21(12)16-11-14(25-3)7-10-17(16)26-4/h5-11H,1-4H3

Standard InChI Key:  KNSCGQXSALZQIG-UHFFFAOYSA-N

Molfile:  

 
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   43.0832  -13.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8317  -11.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8305  -11.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5427  -12.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.0517  -13.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8554  -13.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   44.7215  -11.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3099  -10.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4844  -10.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0784  -11.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7156   -9.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.5328   -9.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4877391

   1-(2,5-Dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonyl-5-methyltriazole

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: 389.43

Molecular Weight (Monoisotopic): 389.1045

AlogP: 2.43

#Rotatable Bonds: 6

Polar Surface Area: 92.54

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

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