ID: ALA4210116
Chembl Id: CHEMBL4210116
PubChem CID: 145964525
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CCCCCCCc2ccccc2O)cc1OC
Standard InChI: InChI=1S/C21H28O3/c1-23-20-15-14-17(16-21(20)24-2)10-6-4-3-5-7-11-18-12-8-9-13-19(18)22/h8-9,12-16,22H,3-7,10-11H2,1-2H3
Standard InChI Key: QWLVQLPCZHNZOT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| 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: 10.30 | CX Basic pKa: ┄ | CX LogP: 6.11 | CX LogD: 6.11 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 0.29 |
| 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] |
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