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ID: ALA3246904
Max Phase: Preclinical
Molecular Formula: C18H18O4S
Molecular Weight: 330.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCc1ccc2c(c1)-c1ccccc1S2(=O)=O)CC(=O)O
Standard InChI: InChI=1S/C18H18O4S/c1-12(10-18(19)20)6-7-13-8-9-17-15(11-13)14-4-2-3-5-16(14)23(17,21)22/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,19,20)
Standard InChI Key: ZTYCTUXGWFRNDY-UHFFFAOYSA-N
Associated Targets(non-human)
Hmgcr HMG-CoA reductase (1653 Activities)
Rattus norvegicus (775804 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 330.41 | Molecular Weight (Monoisotopic): 330.0926 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 3.86 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.17 |
References
| 1. Dygos JH, Jett CM, Chinn LJ, Miller JE.. (1977) Hypolipidemic activity of 5-aryl-3-methylvaleric acid derivatives., 20 (12): [PMID:592342] [10.1021/jm00222a039] |
Source
Source(1):