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ID: ALA3741878
Max Phase: Preclinical
Molecular Formula: C27H29N3O3
Molecular Weight: 443.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(NC(=O)c2ccccc2OCC(=O)N2CCc3ccccc32)cc1
Standard InChI: InChI=1S/C27H29N3O3/c1-3-29(4-2)22-15-13-21(14-16-22)28-27(32)23-10-6-8-12-25(23)33-19-26(31)30-18-17-20-9-5-7-11-24(20)30/h5-16H,3-4,17-19H2,1-2H3,(H,28,32)
Standard InChI Key: GSEHLZQOBINPDT-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor 137 Activities
Peroxisome proliferator-activated receptor alpha 9197 Activities
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HEK293 82097 Activities
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Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 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: 443.55 | Molecular Weight (Monoisotopic): 443.2209 | AlogP: 4.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 5.43 | CX LogP: 4.55 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.55 | Np Likeness Score: -1.74 |
References
| 1. Gao Q, Hanh J, Váradi L, Cairns R, Sjöström H, Liao VW, Wood P, Balaban S, Ong JA, Lin HY, Lai F, Hoy AJ, Grewal T, Groundwater PW, Hibbs DE.. (2015) Identification of dual PPARα/γ agonists and their effects on lipid metabolism., 23 (24): [PMID:26616289] [10.1016/j.bmc.2015.11.013] |
Source
Source(1):