N-{1-[(3-Cyanophenyl)sulfonyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide

ID: ALA592455

Chembl Id: CHEMBL592455

PubChem CID: 46229547

Max Phase: Preclinical

Molecular Formula: C25H22F3N3O6S3

Molecular Weight: 613.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1

Standard InChI:  InChI=1S/C25H22F3N3O6S3/c26-25(27,28)23-10-9-21(38(32,33)20-6-2-1-3-7-20)16-24(23)39(34,35)30-19-11-13-31(14-12-19)40(36,37)22-8-4-5-18(15-22)17-29/h1-10,15-16,19,30H,11-14H2

Standard InChI Key:  XFXVQPUPMFDVMJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA592455

   N-{1-[(3-Cyanophenyl)sulfonyl]piperidin-4-yl}-5-(phenylsulfonyl)-2-(trifluoromethyl)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: 613.66

Molecular Weight (Monoisotopic): 613.0623

AlogP: 3.54

#Rotatable Bonds: 7

Polar Surface Area: 141.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.43

CX Basic pKa: ┄

CX LogP: 3.35

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.43

Np Likeness Score: -1.89

References

1. Moore WJ, Kern JC, Bhat R, Bodine PV, Fukyama S, Krishnamurthy G, Magolda RL, Pitts K, Stauffer B, Trybulski EJ..  (2010)  Modulation of Wnt signaling through inhibition of secreted frizzled-related protein I (sFRP-1) with N-substituted piperidinyl diphenylsulfonyl sulfonamides: part II.,  18  (1): [PMID:19932972] [10.1016/j.bmc.2009.11.002]

Source

Source(1):

• Scientific Literature