| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA462391
Max Phase: Preclinical
Molecular Formula: C21H20FNO4S2
Molecular Weight: 433.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccccc1
Standard InChI: InChI=1S/C21H20FNO4S2/c1-16-7-10-20(28(24,25)19-11-8-18(22)9-12-19)15-21(16)29(26,27)23-14-13-17-5-3-2-4-6-17/h2-12,15,23H,13-14H2,1H3
Standard InChI Key: IRVRVPZREUIHGN-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: 433.53 | Molecular Weight (Monoisotopic): 433.0818 | AlogP: 3.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.91 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.65 |
References
| 1. Gopalsamy A, Shi M, Stauffer B, Bahat R, Billiard J, Ponce-de-Leon H, Seestaller-Wehr L, Fukayama S, Mangine A, Moran R, Krishnamurthy G, Bodine P.. (2008) Identification of diarylsulfone sulfonamides as secreted frizzled related protein-1 (sFRP-1) inhibitors., 51 (24): [PMID:19053830] [10.1021/jm801069w] |
Source
Source(1):