ID: ALA600049

Max Phase: Preclinical

Molecular Formula: C28H34F3N3O7S2

Molecular Weight: 645.72

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CCC(NS(=O)(=O)c3cc(S(=O)(=O)c4ccccc4)ccc3C(F)(F)F)CC2)C1

Standard InChI:  InChI=1S/C28H34F3N3O7S2/c1-27(2,3)41-26(36)34-14-11-19(18-34)25(35)33-15-12-20(13-16-33)32-43(39,40)24-17-22(9-10-23(24)28(29,30)31)42(37,38)21-7-5-4-6-8-21/h4-10,17,19-20,32H,11-16,18H2,1-3H3/t19-/m0/s1

Standard InChI Key:  HOTXSNGAZNYULY-IBGZPJMESA-N

Associated Targets(Human)

Secreted frizzled-related protein 1 240 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 645.72Molecular Weight (Monoisotopic): 645.1790AlogP: 4.06#Rotatable Bonds: 6
Polar Surface Area: 130.16Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.43CX Basic pKa: CX LogP: 2.99CX LogD: 2.95
Aromatic Rings: 2Heavy Atoms: 43QED Weighted: 0.50Np Likeness Score: -1.66

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