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ID: ALA3747011
Max Phase: Preclinical
Molecular Formula: C28H26N2O4
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1
Standard InChI: InChI=1S/C28H26N2O4/c1-18-5-9-22(10-6-18)29-27(31)23-16-19(7-11-24(23)30-13-3-2-4-14-30)26-17-21-15-20(28(32)33)8-12-25(21)34-26/h5-12,15-17H,2-4,13-14H2,1H3,(H,29,31)(H,32,33)
Standard InChI Key: ILYKTXZRZQXZKF-UHFFFAOYSA-N
Associated Targets(Human)
Plasma 7708 Activities
Liver microsome 8277 Activities
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Hepatocyte 2737 Activities
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Associated Targets(non-human)
Lipoprotein lipase 268 Activities
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Mus musculus 284745 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: 454.53 | Molecular Weight (Monoisotopic): 454.1893 | AlogP: 6.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.78 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 3.30 | CX LogP: 5.26 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.88 |
References
| 1. Caraballo R, Larsson M, Nilsson SK, Ericsson M, Qian W, Nguyen Tran NP, Kindahl T, Svensson R, Saar V, Artursson P, Olivecrona G, Enquist PA, Elofsson M.. (2015) Structure-activity relationships for lipoprotein lipase agonists that lower plasma triglycerides in vivo., 103 [PMID:26355531] [10.1016/j.ejmech.2015.08.058] |
Source
Source(1):