ID: ALA3934620
Chembl Id: CHEMBL3934620
PubChem CID: 24803791
Max Phase: Preclinical
Molecular Formula: C25H27N3O5S2
Molecular Weight: 513.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3CC2)cc1
Standard InChI: InChI=1S/C25H27N3O5S2/c1-18-3-9-23(10-4-18)34(30,31)26-22-8-7-20-13-15-28(16-14-21(20)17-22)25(29)27-35(32,33)24-11-5-19(2)6-12-24/h3-12,17,26H,13-16H2,1-2H3,(H,27,29)
Standard InChI Key: WEYIYNCTKMQNAC-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: 513.64 | Molecular Weight (Monoisotopic): 513.1392 | AlogP: 3.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.28 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 3.23 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -1.20 |
| 1. (2009) Ion channel modulators and uses thereof, |
Source(1):
