ID: ALA590477

Max Phase: Preclinical

Molecular Formula: C28H29F3N4O5S2

Molecular Weight: 622.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccc(N2CCCC2)nc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C28H29F3N4O5S2/c29-28(30,31)24-10-9-23(41(37,38)22-6-2-1-3-7-22)18-25(24)42(39,40)33-21-12-16-35(17-13-21)27(36)20-8-11-26(32-19-20)34-14-4-5-15-34/h1-3,6-11,18-19,21,33H,4-5,12-17H2

Standard InChI Key:  BJYVJTMJQKDWCY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 622.69

Molecular Weight (Monoisotopic): 622.1531

AlogP: 4.12

#Rotatable Bonds: 7

Polar Surface Area: 116.75

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: 4.87

CX LogP: 3.63

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.42

Np Likeness Score: -1.98

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