3-{[4-({[5-(Phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]sulfonyl}benzoic acid

ID: ALA600850

Chembl Id: CHEMBL600850

PubChem CID: 46200960

Max Phase: Preclinical

Molecular Formula: C25H23F3N2O8S3

Molecular Weight: 632.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)c1

Standard InChI:  InChI=1S/C25H23F3N2O8S3/c26-25(27,28)22-10-9-20(39(33,34)19-6-2-1-3-7-19)16-23(22)40(35,36)29-18-11-13-30(14-12-18)41(37,38)21-8-4-5-17(15-21)24(31)32/h1-10,15-16,18,29H,11-14H2,(H,31,32)

Standard InChI Key:  NXCMKECHBLCASW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA600850

   3-{[4-({[5-(Phenylsulfonyl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)piperidin-1-yl]sulfonyl}benzoic acid

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: 632.66

Molecular Weight (Monoisotopic): 632.0569

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 154.99

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.74

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -1.58

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