ID: ALA477126
Chembl Id: CHEMBL477126
PubChem CID: 44575478
Max Phase: Preclinical
Molecular Formula: C23H36O3
Molecular Weight: 360.54
Molecule Type: Small molecule
Associated Items:
Synonyms: Methyl 6-[8'(Z)-Pentadecenyl]Salicylate | CHEMBL477126|SCHEMBL20881541|methyl 6-[8'(Z)-pentadecenyl]salicylate
Canonical SMILES: CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)OC
Standard InChI: InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21(24)22(20)23(25)26-2/h8-9,16,18-19,24H,3-7,10-15,17H2,1-2H3/b9-8-
Standard InChI Key: KFHQFEDJGDXFSG-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: 360.54 | Molecular Weight (Monoisotopic): 360.2664 | AlogP: 6.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.84 | CX Basic pKa: ┄ | CX LogP: 8.70 | CX LogD: 8.70 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: 0.79 |
| 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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