| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4213574
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCCCCCCc2ccc(O)cc2)cc1OC
Standard InChI: InChI=1S/C21H28O3/c1-23-20-15-12-18(16-21(20)24-2)9-7-5-3-4-6-8-17-10-13-19(22)14-11-17/h10-16,22H,3-9H2,1-2H3
Standard InChI Key: OHZGDEBISOBPKP-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin E synthase 86 Activities
3T3-L1 3664 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: 328.45 | Molecular Weight (Monoisotopic): 328.2038 | AlogP: 5.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.31 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.33 |
References
| 1. McLane RD, Le Cozannet-Laidin L, Boyle MS, Lanzillotta L, Taylor ZL, Anthony SR, Tranter M, Onorato AJ.. (2018) Synthesis and PGE2 inhibitory activity of novel diarylheptanoids., 28 (3): [PMID:29290543] [10.1016/j.bmcl.2017.12.046] |
Source
Source(1):