ID: ALA4205849
Chembl Id: CHEMBL4205849
PubChem CID: 12249918
Max Phase: Preclinical
Molecular Formula: C18H20O2
Molecular Weight: 268.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C/C=C/Cc2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C18H20O2/c1-19-17-11-7-15(8-12-17)5-3-4-6-16-9-13-18(20-2)14-10-16/h3-4,7-14H,5-6H2,1-2H3/b4-3+
Standard InChI Key: XSGBMQQNCRIMDD-ONEGZZNKSA-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: 268.36 | Molecular Weight (Monoisotopic): 268.1463 | AlogP: 4.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 18.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: 0.35 |
| 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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