ID: ALA3982574
Chembl Id: CHEMBL3982574
PubChem CID: 24803471
Max Phase: Preclinical
Molecular Formula: C25H26N4O6S2
Molecular Weight: 542.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(=O)NS(=O)(=O)c2ccc(C)cc2)C3)cc1
Standard InChI: InChI=1S/C25H26N4O6S2/c1-17-3-9-22(10-4-17)36(32,33)27-24(30)26-21-8-7-20-16-29(14-13-19(20)15-21)25(31)28-37(34,35)23-11-5-18(2)6-12-23/h3-12,15H,13-14,16H2,1-2H3,(H,28,31)(H2,26,27,30)
Standard InChI Key: NGIAQIRJHUPHAR-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: 542.64 | Molecular Weight (Monoisotopic): 542.1294 | AlogP: 3.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 141.75 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.45 | Np Likeness Score: -1.24 |
| 1. (2009) Ion channel modulators and uses thereof, |
Source(1):
