ID: ALA3973170
Chembl Id: CHEMBL3973170
PubChem CID: 57751106
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N2O4S2
Molecular Weight: 449.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1c(NS(=O)(=O)CCc2ccc(Cl)c(Cl)c2)ccc2c1CCC2
Standard InChI: InChI=1S/C17H18Cl2N2O4S2/c18-14-6-4-11(10-15(14)19)8-9-26(22,23)21-16-7-5-12-2-1-3-13(12)17(16)27(20,24)25/h4-7,10,21H,1-3,8-9H2,(H2,20,24,25)
Standard InChI Key: UVTNMELHHFGQIB-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: 449.38 | Molecular Weight (Monoisotopic): 448.0085 | AlogP: 3.11 | #Rotatable Bonds: 6 |
| 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: 6.89 | CX Basic pKa: ┄ | CX LogP: 3.33 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -1.33 |
| 1. (2015) Bis-(sulfonylamino) derivatives for use in therapy, |
Source(1):
