ID: ALA78799
Chembl Id: CHEMBL78799
PubChem CID: 44317382
Max Phase: Preclinical
Molecular Formula: C22H38O5
Molecular Weight: 382.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCC/C=C1\C[C@@H](OC(C)=O)[C@H](CO)OC1=O
Standard InChI: InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(26-18(2)24)21(17-23)27-22(19)25/h15,20-21,23H,3-14,16-17H2,1-2H3/b19-15+/t20-,21+/m1/s1
Standard InChI Key: BHBFVWRHXRLYLG-WPPCNUOBSA-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: 382.54 | Molecular Weight (Monoisotopic): 382.2719 | AlogP: 4.85 | #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: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: 1.69 |
| 1. Lee J, Lewin NE, Blumberg PM, Marquez VE. (1994) Conformationally constrained analogues of diacylglycerol. 9.1 the effect of side-chain orientation on the protein kinase C (PK-C) binding affinity of -lactones, 4 (20): [10.1016/S0960-894X(01)80399-1] |
Source(1):
