ID: ALA1165554
Chembl Id: CHEMBL1165554
PubChem CID: 46907114
Max Phase: Preclinical
Molecular Formula: C24H34N2O5S2
Molecular Weight: 494.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCOCC2)cc1
Standard InChI: InChI=1S/C24H34N2O5S2/c1-4-5-12-31-24(27)25-33(28,29)23-22(16-21(32-23)15-18(2)3)20-8-6-19(7-9-20)17-26-10-13-30-14-11-26/h6-9,16,18H,4-5,10-15,17H2,1-3H3,(H,25,27)
Standard InChI Key: OQTSHPVMHAJJLG-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: 494.68 | Molecular Weight (Monoisotopic): 494.1909 | AlogP: 4.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.94 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.60 | CX Basic pKa: 7.12 | CX LogP: 4.36 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.89 |
| 1. Mahalingam AK, Wan Y, Murugaiah AM, Wallinder C, Wu X, Plouffe B, Botros M, Nyberg F, Hallberg A, Gallo-Payet N, Alterman M.. (2010) Selective angiotensin II AT(2) receptor agonists with reduced CYP 450 inhibition., 18 (12): [PMID:20493713] [10.1016/j.bmc.2010.03.064] |
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