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ID: ALA3901858
Max Phase: Preclinical
Molecular Formula: C22H22F3N3O3
Molecular Weight: 433.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(CC(=O)O)ccc1OCc1nn(-c2ccc(C(F)(F)F)cc2)nc1C
Standard InChI: InChI=1S/C22H22F3N3O3/c1-3-4-16-11-15(12-21(29)30)5-10-20(16)31-13-19-14(2)26-28(27-19)18-8-6-17(7-9-18)22(23,24)25/h5-11H,3-4,12-13H2,1-2H3,(H,29,30)
Standard InChI Key: RSQIWZHMPCJWRQ-UHFFFAOYSA-N
Associated Targets(non-human)
Peroxisome proliferator-activated receptor delta 358 Activities
Peroxisome proliferator-activated receptor gamma 748 Activities
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Peroxisome proliferator-activated receptor alpha 509 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: 433.43 | Molecular Weight (Monoisotopic): 433.1613 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 4.82 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -1.05 |
References
| 1. (2008) Substituted triazoles as modulators of PPAR and methods of their preparation, |
Source
Source(1):