| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2057869
Max Phase: Preclinical
Molecular Formula: C16H22O3
Molecular Weight: 262.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC1OC(=O)c2cccc(O)c21
Standard InChI: InChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-15-12(16(18)19-14)9-8-10-13(15)17/h8-10,14,17H,2-7,11H2,1H3
Standard InChI Key: NHGKIBZGWYVDJR-UHFFFAOYSA-N
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
Associated Targets(non-human)
Pparg Peroxisome proliferator-activated receptor gamma (40 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: 262.35 | Molecular Weight (Monoisotopic): 262.1569 | AlogP: 4.35 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.20 | CX Basic pKa: | CX LogP: 4.83 | CX LogD: 4.77 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: 1.16 |
References
| 1. Xiao B, Yin J, Park M, Liu J, Li JL, Kim EL, Hong J, Chung HY, Jung JH.. (2012) Design and synthesis of marine fungal phthalide derivatives as PPAR-γ agonists., 20 (16): [PMID:22819190] [10.1016/j.bmc.2012.06.039] |
Source
Source(1):