ID: ALA3120704
Chembl Id: CHEMBL3120704
PubChem CID: 11460308
Max Phase: Preclinical
Molecular Formula: C21H32
Molecular Weight: 284.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Standard InChI: InChI=1S/C21H32/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3,6,8,11-14,17-20H,1,4-5,7,9-10,15-16,21H2,2H3/b8-6-,13-11-,14-12-,19-17-,20-18-
Standard InChI Key: FDYJPTFUAQLZOU-DYXXURTGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 284.49 | Molecular Weight (Monoisotopic): 284.2504 | AlogP: 7.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 0.00 | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.69 | CX LogD: 7.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.25 | Np Likeness Score: 1.16 |
| 1. Kurihara H, Kagawa Y, Konno R, Kim SM, Takahashi K.. (2014) Lipoxygenase inhibitors derived from marine macroalgae., 24 (5): [PMID:24495846] [10.1016/j.bmcl.2014.01.046] |
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