| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA589331
Max Phase: Preclinical
Molecular Formula: C25H22ClF3N2O5S2
Molecular Weight: 587.04
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccccc1Cl)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C25H22ClF3N2O5S2/c26-22-9-5-4-8-20(22)24(32)31-14-12-17(13-15-31)30-38(35,36)23-16-19(10-11-21(23)25(27,28)29)37(33,34)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2
Standard InChI Key: ZMBNIOOXNAOASY-UHFFFAOYSA-N
Associated Targets(Human)
Secreted frizzled-related protein 1 240 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 587.04 | Molecular Weight (Monoisotopic): 586.0611 | AlogP: 4.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.43 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.79 |
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):