| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA57105
Max Phase: Preclinical
Molecular Formula: C13H20O5
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CC(=O)OC[C@H](CO)OC(=O)C=C(C)C
Standard InChI: InChI=1S/C13H20O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5-6,11,14H,7-8H2,1-4H3/t11-/m0/s1
Standard InChI Key: FIOTYQUFAPIFIV-NSHDSACASA-N
Associated Targets(non-human)
Protein kinase C alpha 47 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: 256.30 | Molecular Weight (Monoisotopic): 256.1311 | AlogP: 1.37 | #Rotatable Bonds: 6 |
| 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: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.57 | Np Likeness Score: 1.42 |
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] |
Source
Source(1):