| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4743546
Max Phase: Preclinical
Molecular Formula: C28H28N2O4
Molecular Weight: 456.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C(=C\COc1ccccc1Cn1c(C)cnc1-c1ccc(-c2ccco2)cc1)CCC(=O)O
Standard InChI: InChI=1S/C28H28N2O4/c1-20(9-14-27(31)32)15-17-34-26-7-4-3-6-24(26)19-30-21(2)18-29-28(30)23-12-10-22(11-13-23)25-8-5-16-33-25/h3-8,10-13,15-16,18H,9,14,17,19H2,1-2H3,(H,31,32)/b20-15+
Standard InChI Key: QRRFNECOYNWYLD-HMMYKYKNSA-N
Associated Targets(Human)
PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PPARG Tclin PPAR delta/gamma (104 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 456.54 | Molecular Weight (Monoisotopic): 456.2049 | AlogP: 6.36 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.49 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 6.28 | CX LogP: 4.27 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.28 | Np Likeness Score: -0.41 |
References
| 1. Lagu B,Kluge AF,Tozzo E,Fredenburg R,Bell EL,Goddeeris MM,Dwyer P,Basinski A,Senaiar RS,Jaleel M,Tiwari NK,Panigrahi SK,Krishnamurthy NR,Takahashi T,Patane MA. (2018) Selective PPARδ Modulators Improve Mitochondrial Function: Potential Treatment for Duchenne Muscular Dystrophy (DMD)., 9 (9.0): [PMID:30258544] [10.1021/acsmedchemlett.8b00287] |
Source
Source(1):