| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA590306
Max Phase: Preclinical
Molecular Formula: C21H23F3N2O6S2
Molecular Weight: 520.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C21H23F3N2O6S2/c22-21(23,24)18-7-6-17(33(29,30)16-4-2-1-3-5-16)14-19(18)34(31,32)25-15-8-11-26(12-9-15)13-10-20(27)28/h1-7,14-15,25H,8-13H2,(H,27,28)
Standard InChI Key: CINMAWWAAKERIH-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: 520.55 | Molecular Weight (Monoisotopic): 520.0950 | AlogP: 2.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.85 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.86 | CX Basic pKa: 6.76 | CX LogP: -0.26 | CX LogD: -0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.56 |
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):