5-((4-(tert-Butyl)phenyl)sulfonyl)-2-(2-methoxy-5-methylphenyl)-1-methyl-1H-imidazole

ID: ALA4874930

PubChem CID: 130472022

Max Phase: Preclinical

Molecular Formula: C22H26N2O3S

Molecular Weight: 398.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1-c1ncc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1C

Standard InChI:  InChI=1S/C22H26N2O3S/c1-15-7-12-19(27-6)18(13-15)21-23-14-20(24(21)5)28(25,26)17-10-8-16(9-11-17)22(2,3)4/h7-14H,1-6H3

Standard InChI Key:  VXCKGIIQUBJXHQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.6531  -20.7476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521  -21.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006  -19.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995  -20.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117  -20.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5339  -20.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206  -21.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244  -21.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319  -20.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799  -20.1446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115  -21.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995  -21.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2904  -19.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8789  -18.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534  -18.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473  -19.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2836  -17.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8712  -17.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919  -17.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074  -18.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874930

   ---

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: 398.53

Molecular Weight (Monoisotopic): 398.1664

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -0.96

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