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ID: ALA189844
Max Phase: Preclinical
Molecular Formula: C21H20ClF3O5
Molecular Weight: 444.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(F)(F)F)cc3Cl)ccc2O1
Standard InChI: InChI=1S/C21H20ClF3O5/c1-2-20(19(26)27)12-13-10-15(5-7-17(13)30-20)28-8-3-9-29-18-6-4-14(11-16(18)22)21(23,24)25/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,26,27)
Standard InChI Key: UBQQRAJQIMDDRW-UHFFFAOYSA-N
Associated Targets(Human)
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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Associated Targets(non-human)
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: 444.83 | Molecular Weight (Monoisotopic): 444.0951 | AlogP: 5.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 64.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 5.53 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.44 |
References
| 1. Shi GQ, Dropinski JF, Zhang Y, Santini C, Sahoo SP, Berger JP, Macnaul KL, Zhou G, Agrawal A, Alvaro R, Cai TQ, Hernandez M, Wright SD, Moller DE, Heck JV, Meinke PT.. (2005) Novel 2,3-dihydrobenzofuran-2-carboxylic acids: highly potent and subtype-selective PPARalpha agonists with potent hypolipidemic activity., 48 (17): [PMID:16107159] [10.1021/jm050373g] |
Source
Source(1):