ID: ALA1165759
Chembl Id: CHEMBL1165759
PubChem CID: 10368886
Max Phase: Preclinical
Molecular Formula: C24H27NO5S3
Molecular Weight: 505.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)c2cccs2)cc1
Standard InChI: InChI=1S/C24H27NO5S3/c1-4-5-12-30-24(27)25-33(28,29)23-20(15-19(32-23)14-16(2)3)17-8-10-18(11-9-17)22(26)21-7-6-13-31-21/h6-11,13,15-16H,4-5,12,14H2,1-3H3,(H,25,27)
Standard InChI Key: HMNBTXRERNRSKA-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: 505.68 | Molecular Weight (Monoisotopic): 505.1051 | AlogP: 6.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 89.54 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.61 | CX Basic pKa: ┄ | CX LogP: 7.30 | CX LogD: 6.36 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.81 |
| 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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