| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603165
Max Phase: Preclinical
Molecular Formula: C20H22F3N3O5S2
Molecular Weight: 505.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)CN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C20H22F3N3O5S2/c21-20(22,23)17-7-6-16(32(28,29)15-4-2-1-3-5-15)12-18(17)33(30,31)25-14-8-10-26(11-9-14)13-19(24)27/h1-7,12,14,25H,8-11,13H2,(H2,24,27)
Standard InChI Key: SJYCJTGBSSKKBW-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: 505.54 | Molecular Weight (Monoisotopic): 505.0953 | AlogP: 1.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.43 | CX Basic pKa: 4.70 | CX LogP: 1.33 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.83 |
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):