1-(4-((4-(tert-Butyl)phenyl)sulfonyl)-1-(2,5-dimethoxyphenyl)-1H-1,2,3-triazol-5-yl)ethan-1-one

ID: ALA4877224

PubChem CID: 130472195

Max Phase: Preclinical

Molecular Formula: C22H25N3O5S

Molecular Weight: 443.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C(C)=O)c1

Standard InChI:  InChI=1S/C22H25N3O5S/c1-14(26)20-21(31(27,28)17-10-7-15(8-11-17)22(2,3)4)23-24-25(20)18-13-16(29-5)9-12-19(18)30-6/h7-13H,1-6H3

Standard InChI Key:  MTYFTMGELMJBAZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.4941  -11.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2025  -12.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3159  -11.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9523   -9.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7736   -9.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -8.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -8.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -9.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -9.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990  -10.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152  -10.5671    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:

   

   ALA4877224

   ---

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: 443.53

Molecular Weight (Monoisotopic): 443.1515

AlogP: 3.62

#Rotatable Bonds: 6

Polar Surface Area: 100.38

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.54

Np Likeness Score: -1.39

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