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ID: ALA192152
Max Phase: Preclinical
Molecular Formula: C18H22F3NO4
Molecular Weight: 373.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C)(C)C(=O)O
Standard InChI: InChI=1S/C18H22F3NO4/c1-5-7-10-9-12-14(26-22-15(12)18(19,20)21)11(8-6-2)13(10)25-17(3,4)16(23)24/h9H,5-8H2,1-4H3,(H,23,24)
Standard InChI Key: RUIWUDJYVYEUJX-UHFFFAOYSA-N
Associated Targets(Human)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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Associated Targets(non-human)
Ppara Peroxisome proliferator-activated receptor alpha (509 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PPARA Peroxisome proliferator-activated receptor alpha (29 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: 373.37 | Molecular Weight (Monoisotopic): 373.1501 | AlogP: 4.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.56 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.55 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 2.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -0.11 |
References
| 1. Liu K, Xu L, Berger JP, Macnaul KL, Zhou G, Doebber TW, Forrest MJ, Moller DE, Jones AB.. (2005) Discovery of a novel series of peroxisome proliferator-activated receptor alpha/gamma dual agonists for the treatment of type 2 diabetes and dyslipidemia., 48 (7): [PMID:15801817] [10.1021/jm048993p] |
Source
Source(1):