| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3822902
Max Phase: Preclinical
Molecular Formula: C21H40O5
Molecular Weight: 372.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCOC(=O)C[C@@H](OC(=O)CCCCCCC)[C@@H](C)O
Standard InChI: InChI=1S/C21H40O5/c1-4-6-8-10-12-14-16-25-21(24)17-19(18(3)22)26-20(23)15-13-11-9-7-5-2/h18-19,22H,4-17H2,1-3H3/t18-,19-/m1/s1
Standard InChI Key: WWHAJVOHYYSCSI-RTBURBONSA-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: 372.55 | Molecular Weight (Monoisotopic): 372.2876 | AlogP: 4.93 | #Rotatable Bonds: 17 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.48 |
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):