| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3823933
Max Phase: Preclinical
Molecular Formula: C21H42O4
Molecular Weight: 358.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)C[C@@H](OCCCCCCCC)[C@@H](C)O
Standard InChI: InChI=1S/C21H42O4/c1-4-6-8-10-12-14-16-24-20(19(3)22)18-21(23)25-17-15-13-11-9-7-5-2/h19-20,22H,4-18H2,1-3H3/t19-,20-/m1/s1
Standard InChI Key: HZMXLATWLRWNOV-WOJBJXKFSA-N
Associated Targets(non-human)
Prkcd Protein kinase C delta (192 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 358.56 | Molecular Weight (Monoisotopic): 358.3083 | AlogP: 5.41 | #Rotatable Bonds: 18 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.98 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.26 | Np Likeness Score: 0.31 |
References
| 1. Ashida Y, Yanagita RC, Takahashi C, Kawanami Y, Irie K.. (2016) Binding mode prediction of aplysiatoxin, a potent agonist of protein kinase C, through molecular simulation and structure-activity study on simplified analogs of the receptor-recognition domain., 24 (18): [PMID:27436807] [10.1016/j.bmc.2016.07.011] |
Source
Source(1):