ID: ALA3911159
Chembl Id: CHEMBL3911159
PubChem CID: 57751072
Max Phase: Preclinical
Molecular Formula: C14H12Cl3FN2O4S2
Molecular Weight: 461.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(F)cc1NS(=O)(=O)CCc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C14H12Cl3FN2O4S2/c15-9-2-1-8(5-10(9)16)3-4-25(21,22)20-13-7-12(18)11(17)6-14(13)26(19,23)24/h1-2,5-7,20H,3-4H2,(H2,19,23,24)
Standard InChI Key: GPEPULYVRCYIHI-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: 461.75 | Molecular Weight (Monoisotopic): 459.9288 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.33 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.41 | CX Basic pKa: ┄ | CX LogP: 3.07 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -1.78 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
