ID: ALA591301
Chembl Id: CHEMBL591301
PubChem CID: 46229548
Max Phase: Preclinical
Molecular Formula: C25H23F3N6O6S3
Molecular Weight: 656.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(NC1CCN(S(=O)(=O)c2cccc(-c3nnn[nH]3)c2)CC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
Standard InChI: InChI=1S/C25H23F3N6O6S3/c26-25(27,28)22-10-9-20(41(35,36)19-6-2-1-3-7-19)16-23(22)42(37,38)31-18-11-13-34(14-12-18)43(39,40)21-8-4-5-17(15-21)24-29-32-33-30-24/h1-10,15-16,18,31H,11-14H2,(H,29,30,32,33)
Standard InChI Key: UXNPRYKJQXSNLA-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: 656.69 | Molecular Weight (Monoisotopic): 656.0793 | AlogP: 2.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.15 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.26 | CX Basic pKa: ┄ | CX LogP: 2.78 | CX LogD: 1.15 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.29 | Np Likeness Score: -1.98 |
| 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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