ID: ALA3980697
Chembl Id: CHEMBL3980697
PubChem CID: 57750938
Max Phase: Preclinical
Molecular Formula: C14H13Cl2FN2O4S2
Molecular Weight: 427.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(F)cc1NS(=O)(=O)CCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C14H13Cl2FN2O4S2/c15-10-3-1-9(2-4-10)5-6-24(20,21)19-13-8-12(17)11(16)7-14(13)25(18,22)23/h1-4,7-8,19H,5-6H2,(H2,18,22,23)
Standard InChI Key: ACRPAVGELMUKKQ-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: 427.31 | Molecular Weight (Monoisotopic): 425.9678 | AlogP: 2.76 | #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: 2.47 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.84 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
