ID: ALA12988
Chembl Id: CHEMBL12988
PubChem CID: 44268211
Max Phase: Preclinical
Molecular Formula: C21H38O5
Molecular Weight: 370.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC[C@H]1C(=O)O[C@@H](CO)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C21H38O5/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/h18-20,22H,3-16H2,1-2H3/t18-,19+,20-/m1/s1
Standard InChI Key: ZUKHVOLIPVGCHQ-HSALFYBXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 370.53 | Molecular Weight (Monoisotopic): 370.2719 | AlogP: 4.54 | #Rotatable Bonds: 15 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: 1.49 |
| 1. Lee J, Marquez VE, Lewin NE, Kazanietz MG, Bahador A, Blumberg PM. (1993) Conformationally constrained analogues of diacylglycerol (DAG). 3. Interaction of -alkyl--lactones with protein kinase C (PK-C), 3 (6): [10.1016/S0960-894X(00)80295-4] |
| 2. 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] |
| 3. Wang S, Milne GW, Nicklaus MC, Marquez VE, Lee J, Blumberg PM.. (1994) Protein kinase C. Modeling of the binding site and prediction of binding constants., 37 (9): [PMID:8176711] [10.1021/jm00035a013] |
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