ID: ALA3937037
Chembl Id: CHEMBL3937037
PubChem CID: 57750919
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O4S2
Molecular Weight: 412.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc2c(cc1NS(=O)(=O)/C=C/c1ccc(Cl)cc1)CCC2
Standard InChI: InChI=1S/C17H17ClN2O4S2/c18-15-6-4-12(5-7-15)8-9-25(21,22)20-16-10-13-2-1-3-14(13)11-17(16)26(19,23)24/h4-11,20H,1-3H2,(H2,19,23,24)/b9-8+
Standard InChI Key: SYEPGKTXIPHAIJ-CMDGGOBGSA-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: 412.92 | Molecular Weight (Monoisotopic): 412.0318 | AlogP: 2.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.15 | CX Basic pKa: ┄ | CX LogP: 2.90 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.79 | Np Likeness Score: -1.17 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
