N-(2-chloro-4-fluorobenzyl)-N-((3'-(methylsulfonyl)biphenyl-4-yl)methyl)benzenesulfonamide

ID: ALA1091034

PubChem CID: 46202929

Max Phase: Preclinical

Molecular Formula: C27H23ClFNO4S2

Molecular Weight: 544.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2ccc(CN(Cc3ccc(F)cc3Cl)S(=O)(=O)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C27H23ClFNO4S2/c1-35(31,32)26-9-5-6-22(16-26)21-12-10-20(11-13-21)18-30(19-23-14-15-24(29)17-27(23)28)36(33,34)25-7-3-2-4-8-25/h2-17H,18-19H2,1H3

Standard InChI Key:  SCYMIMDLYCBIAH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1091034

   N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.07

Molecular Weight (Monoisotopic): 543.0741

AlogP: 5.94

#Rotatable Bonds: 8

Polar Surface Area: 71.52

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.69

References

1. Zuercher WJ, Buckholz RG, Campobasso N, Collins JL, Galardi CM, Gampe RT, Hyatt SM, Merrihew SL, Moore JT, Oplinger JA, Reid PR, Spearing PK, Stanley TB, Stewart EL, Willson TM..  (2010)  Discovery of tertiary sulfonamides as potent liver X receptor antagonists.,  53  (8): [PMID:20345102] [10.1021/jm901797p]

Source

Source(1):

• Scientific Literature