ID: ALA3986331
Chembl Id: CHEMBL3986331
PubChem CID: 59635822
Max Phase: Preclinical
Molecular Formula: C22H18F3N3O4S2
Molecular Weight: 509.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccccc1NS(=O)(=O)CCc1ccc(C#Cc2ccc(C(F)(F)F)cc2)nc1
Standard InChI: InChI=1S/C22H18F3N3O4S2/c23-22(24,25)18-9-5-16(6-10-18)7-11-19-12-8-17(15-27-19)13-14-33(29,30)28-20-3-1-2-4-21(20)34(26,31)32/h1-6,8-10,12,15,28H,13-14H2,(H2,26,31,32)
Standard InChI Key: BIDKABNCGXRVPK-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: 509.53 | Molecular Weight (Monoisotopic): 509.0691 | AlogP: 3.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 119.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.72 | CX Basic pKa: 2.82 | CX LogP: 3.28 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.51 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
