ID: ALA589363
Chembl Id: CHEMBL589363
PubChem CID: 46229526
Max Phase: Preclinical
Molecular Formula: C24H23F3N2O6S3
Molecular Weight: 588.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(NC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
Standard InChI: InChI=1S/C24H23F3N2O6S3/c25-24(26,27)22-12-11-21(36(30,31)19-7-3-1-4-8-19)17-23(22)37(32,33)28-18-13-15-29(16-14-18)38(34,35)20-9-5-2-6-10-20/h1-12,17-18,28H,13-16H2
Standard InChI Key: MLOSYDVMRNVHCU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 588.65 | Molecular Weight (Monoisotopic): 588.0670 | AlogP: 3.67 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.43 | CX Basic pKa: ┄ | CX LogP: 3.50 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.45 | Np Likeness Score: -1.66 |
| 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] |
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