| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392241
Max Phase: Preclinical
Molecular Formula: C10H10ClNaO3
Molecular Weight: 214.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)[O-].[Na+]
Standard InChI: InChI=1S/C10H11ClO3.Na/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h3-6H,1-2H3,(H,12,13);/q;+1/p-1
Standard InChI Key: MAUQVQSXTOZPSX-UHFFFAOYSA-M
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: 214.65 | Molecular Weight (Monoisotopic): 214.0397 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 2.90 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.84 | Np Likeness Score: -0.56 |
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):