ID: ALA1164112
Chembl Id: CHEMBL1164112
PubChem CID: 46907115
Max Phase: Preclinical
Molecular Formula: C23H32N2O4S3
Molecular Weight: 496.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2CCSC2)cc1
Standard InChI: InChI=1S/C23H32N2O4S3/c1-4-5-11-29-23(26)24-32(27,28)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-25-10-12-30-16-25/h6-9,14,17H,4-5,10-13,15-16H2,1-3H3,(H,24,26)
Standard InChI Key: GMUQPDXQQKCKDS-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: 496.72 | Molecular Weight (Monoisotopic): 496.1524 | AlogP: 5.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 75.71 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.60 | CX Basic pKa: 6.60 | CX LogP: 4.95 | CX LogD: 5.16 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -0.84 |
| 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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