ID: ALA512866
Chembl Id: CHEMBL512866
PubChem CID: 11688772
Max Phase: Preclinical
Molecular Formula: C23H36O2
Molecular Weight: 344.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC/C=C\CCCCCCCc1cccc(OC(C)=O)c1
Standard InChI: InChI=1S/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-19-23(20-22)25-21(2)24/h8-9,16,18-20H,3-7,10-15,17H2,1-2H3/b9-8-
Standard InChI Key: HKFPRUPOVWQOCH-HJWRWDBZSA-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: 344.54 | Molecular Weight (Monoisotopic): 344.2715 | AlogP: 7.02 | #Rotatable Bonds: 14 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.96 | CX LogD: 7.96 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.16 | Np Likeness Score: 0.55 |
| 1. Lee JS, Cho YS, Park EJ, Kim J, Oh WK, Lee HS, Ahn JS.. (1998) Phospholipase Cgamma1 inhibitory principles from the sarcotestas of Ginkgo biloba., 61 (7): [PMID:9677265] [10.1021/np970367q] |
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