ID: ALA3953036
Chembl Id: CHEMBL3953036
PubChem CID: 16051138
Max Phase: Preclinical
Molecular Formula: C21H18N4O4S2
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)c2cccnc12
Standard InChI: InChI=1S/C21H18N4O4S2/c1-14(29-15-6-3-2-4-7-15)20(26)24-17-9-10-18(16-8-5-11-22-19(16)17)31(27,28)25-21-23-12-13-30-21/h2-14H,1H3,(H,23,25)(H,24,26)
Standard InChI Key: ZVZIVIOIZHSZJU-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: 454.53 | Molecular Weight (Monoisotopic): 454.0769 | AlogP: 3.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.28 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.68 | CX Basic pKa: 1.02 | CX LogP: 3.28 | CX LogD: 2.69 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.44 | Np Likeness Score: -2.03 |
| 1. (2012) Bicyclic derivatives as modulators of voltage gated ion channels, |
Source(1):
