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ID: ALA187557
Max Phase: Preclinical
Molecular Formula: C26H34O4
Molecular Weight: 410.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(C(=O)CC)cc(CCC)c1O[C@H](C(=O)O)c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C26H34O4/c1-6-9-20-15-22(23(27)8-3)16-21(10-7-2)24(20)30-25(26(28)29)19-13-11-18(12-14-19)17(4)5/h11-17,25H,6-10H2,1-5H3,(H,28,29)/t25-/m0/s1
Standard InChI Key: BLBKQSCECDPYAW-VWLOTQADSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor alpha 9197 Activities
Peroxisome proliferator-activated receptor gamma 15191 Activities
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Associated Targets(non-human)
Cricetinae gen. sp. 3197 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: 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: 410.55 | Molecular Weight (Monoisotopic): 410.2457 | AlogP: 6.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: | CX LogP: 7.54 | CX LogD: 4.32 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.01 |
References
| 1. Shi GQ, Dropinski JF, McKeever BM, Xu S, Becker JW, Berger JP, MacNaul KL, Elbrecht A, Zhou G, Doebber TW, Wang P, Chao YS, Forrest M, Heck JV, Moller DE, Jones AB.. (2005) Design and synthesis of alpha-aryloxyphenylacetic acid derivatives: a novel class of PPARalpha/gamma dual agonists with potent antihyperglycemic and lipid modulating activity., 48 (13): [PMID:15974597] [10.1021/jm0502135] |
Source
Source(1):