ID: ALA153171
Chembl Id: CHEMBL153171
PubChem CID: 44367385
Max Phase: Preclinical
Molecular Formula: C21H38O5
Molecular Weight: 370.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1CCCC(=O)O[C@H]1CO
Standard InChI: InChI=1S/C21H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(23)25-18-14-13-16-21(24)26-19(18)17-22/h18-19,22H,2-17H2,1H3/t18-,19+/m1/s1
Standard InChI Key: HVKXEOZATNISJL-MOPGFXCFSA-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: 370.53 | Molecular Weight (Monoisotopic): 370.2719 | AlogP: 4.69 | #Rotatable Bonds: 14 |
| 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: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: 1.22 |
| 1. Lee J, Marquez VE, Lewin NE, Blumberg PM. (1994) Conformationally constrained analogues of DAG.7. Interaction of a medium-size -lactone with protein kinase C (PK-C)_, 4 (4): [10.1016/S0960-894X(01)80151-7] |
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