ID: ALA452196

Max Phase: Preclinical

Molecular Formula: C30H31F3N4O6S2

Molecular Weight: 664.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C([C@@H]1CCCN1C(=O)Nc1ccccc1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C30H31F3N4O6S2/c31-30(32,33)25-14-13-24(44(40,41)23-10-5-2-6-11-23)20-27(25)45(42,43)35-22-15-18-36(19-16-22)28(38)26-12-7-17-37(26)29(39)34-21-8-3-1-4-9-21/h1-6,8-11,13-14,20,22,26,35H,7,12,15-19H2,(H,34,39)/t26-/m0/s1

Standard InChI Key:  XVNXQYZVQVAWDS-SANMLTNESA-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: 664.73

Molecular Weight (Monoisotopic): 664.1637

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 132.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.43

CX Basic pKa:

CX LogP: 3.53

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.38

Np Likeness Score: -1.67

References

1. Moore WJ, Kern JC, Bhat R, Commons TJ, Fukayama S, Goljer I, Krishnamurthy G, Magolda RL, Nogle L, Pitts K, Stauffer B, Trybulski EJ, Welmaker GS, Wilson M, Bodine PV..  (2009)  Modulation of Wnt signaling through inhibition of secreted frizzled-related protein I (sFRP-1) with N-substituted piperidinyl diphenylsulfonyl sulfonamides.,  52  (1): [PMID:19072540] [10.1021/jm801144h]

Source

Source(1):

• Scientific Literature