ID: ALA293709
Chembl Id: CHEMBL293709
PubChem CID: 10582504
Max Phase: Preclinical
Molecular Formula: C13H22O5
Molecular Weight: 258.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CC(=O)OC[C@H](CO)OC(=O)CC(C)C
Standard InChI: InChI=1S/C13H22O5/c1-9(2)5-12(15)17-8-11(7-14)18-13(16)6-10(3)4/h5,10-11,14H,6-8H2,1-4H3/t11-/m0/s1
Standard InChI Key: RCWWDGYRVMTSSO-NSHDSACASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 258.31 | Molecular Weight (Monoisotopic): 258.1467 | AlogP: 1.45 | #Rotatable Bonds: 7 |
| 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: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 1.63 |
| 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] |
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