| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
DIOLEIN
ID: ALA57517
Max Phase: Preclinical
Molecular Formula: C39H72O5
Molecular Weight: 621.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC
Standard InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m0/s1
Standard InChI Key: AFSHUZFNMVJNKX-BIJVAZSDSA-N
Associated Targets(Human)
Protein kinase C alpha 5923 Activities
Associated Targets(non-human)
Protein kinase C alpha 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 621.00 | Molecular Weight (Monoisotopic): 620.5380 | AlogP: 11.51 | #Rotatable Bonds: 34 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 13.06 | CX LogD: 13.06 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.04 | Np Likeness Score: 0.71 |
References
| 1. Nacro K, Sigano DM, Yan S, Nicklaus MC, Pearce LL, Lewin NE, Garfield SH, Blumberg PM, Marquez VE.. (2001) An optimized protein kinase C activating diacylglycerol combining high binding affinity (Ki) with reduced lipophilicity (log P)., 44 (12): [PMID:11384235] [10.1021/jm010052e] |
| 2. Nacro K, Bienfait B, Lewin NE, Blumberg PM, Marquez VE.. (2000) Diacylglycerols with lipophilically equivalent branched acyl chains display high affinity for protein kinase C (PK-C). A direct measure of the effect of constraining the glycerol backbone in DAG lactones., 10 (7): [PMID:10762046] [10.1016/s0960-894x(00)00070-6] |
Source
Source(1):