ID: ALA3941128
Chembl Id: CHEMBL3941128
PubChem CID: 57750993
Max Phase: Preclinical
Molecular Formula: C13H11Cl2FN2O5S2
Molecular Weight: 429.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(S(N)(=O)=O)cc1F
Standard InChI: InChI=1S/C13H11Cl2FN2O5S2/c1-23-10-6-9(12(5-8(10)16)24(17,19)20)18-25(21,22)11-4-2-3-7(14)13(11)15/h2-6,18H,1H3,(H2,17,19,20)
Standard InChI Key: KGGGSYTXBBEDQA-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: 429.28 | Molecular Weight (Monoisotopic): 427.9470 | AlogP: 2.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.56 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.14 | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.83 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
