ID: ALA1164871
Chembl Id: CHEMBL1164871
PubChem CID: 46907047
Max Phase: Preclinical
Molecular Formula: C24H30N2O6S2
Molecular Weight: 506.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CCC2=O)cc1
Standard InChI: InChI=1S/C24H30N2O6S2/c1-4-5-12-32-24(29)25-34(30,31)23-20(14-19(33-23)13-16(2)3)18-8-6-17(7-9-18)15-26-21(27)10-11-22(26)28/h6-9,14,16H,4-5,10-13,15H2,1-3H3,(H,25,29)
Standard InChI Key: OHTVCEYFJIFWHT-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: 506.65 | Molecular Weight (Monoisotopic): 506.1545 | AlogP: 4.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 109.85 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.61 | CX Basic pKa: ┄ | CX LogP: 4.91 | CX LogD: 3.97 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -0.66 |
| 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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