| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA513628
Max Phase: Preclinical
Molecular Formula: C19H16ClNO4S2
Molecular Weight: 421.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1
Standard InChI: InChI=1S/C19H16ClNO4S2/c1-14-7-10-18(26(22,23)17-11-8-15(20)9-12-17)13-19(14)27(24,25)21-16-5-3-2-4-6-16/h2-13,21H,1H3
Standard InChI Key: MIEQKPPAVPQWHC-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: 421.93 | Molecular Weight (Monoisotopic): 421.0209 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| 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: 7.72 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.79 |
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):