ID: ALA289230
Chembl Id: CHEMBL289230
PubChem CID: 10384681
Max Phase: Preclinical
Molecular Formula: C21H40O5
Molecular Weight: 372.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
Standard InChI: InChI=1S/C21H40O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h13-19,22H,9-12H2,1-8H3/t17-/m0/s1
Standard InChI Key: DUMNUFPVNODRSI-KRWDZBQOSA-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: 372.55 | Molecular Weight (Monoisotopic): 372.2876 | AlogP: 4.07 | #Rotatable Bonds: 12 |
| 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: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 1.05 |
| 1. Sigano DM, Peach ML, Nacro K, Choi Y, Lewin NE, Nicklaus MC, Blumberg PM, Marquez VE.. (2003) Differential binding modes of diacylglycerol (DAG) and DAG lactones to protein kinase C (PK-C)., 46 (9): [PMID:12699375] [10.1021/jm020476o] |
| 2. 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] |
| 3. 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] |
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