ID: ALA3902127
Chembl Id: CHEMBL3902127
PubChem CID: 57750937
Max Phase: Preclinical
Molecular Formula: C21H22N2O5S2
Molecular Weight: 446.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc2c(cc1NS(=O)(=O)CCc1ccc(-c3ccco3)cc1)CCC2
Standard InChI: InChI=1S/C21H22N2O5S2/c22-30(26,27)21-14-18-4-1-3-17(18)13-19(21)23-29(24,25)12-10-15-6-8-16(9-7-15)20-5-2-11-28-20/h2,5-9,11,13-14,23H,1,3-4,10,12H2,(H2,22,26,27)
Standard InChI Key: TULPKMPSRGSYIM-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: 446.55 | Molecular Weight (Monoisotopic): 446.0970 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.88 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.23 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
