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ID: ALA13306
Max Phase: Preclinical
Molecular Formula: C21H36O5
Molecular Weight: 368.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C21H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-20(25-17(2)23)19(16-22)26-21(18)24/h15,19-20,22H,3-14,16H2,1-2H3/b18-15+/t19-,20+/m0/s1
Standard InChI Key: TWUWFRLZDWDJLT-MSLZVHJSSA-N
Associated Targets(Human)
Protein kinase C, PKC; classical/novel 71 Activities
Protein kinase C alpha 5923 Activities
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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 |
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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: 368.51 | Molecular Weight (Monoisotopic): 368.2563 | AlogP: 4.46 | #Rotatable Bonds: 14 |
| 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: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: 1.70 |
References
| 1. Lee J, Marquez VE, Lewin NE, Bahador A, Kazanietz MG, Blumberg PM. (1993) Conformationally constrained analogues of diacylglycerol (DAG). 4. Interaction of -alkylidene--lactones with protein kinase C (PK-C), 3 (6): [10.1016/S0960-894X(00)80296-6] |
| 2. Lee J, Lewin NE, Blumberg PM, Marquez VE. (1994) Conformationally constrained analogues of diacylglycerol. 9.1 the effect of side-chain orientation on the protein kinase C (PK-C) binding affinity of -lactones, 4 (20): [10.1016/S0960-894X(01)80399-1] |
Source
Source(1):