| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3674586
Max Phase: Preclinical
Molecular Formula: C48H74O15
Molecular Weight: 891.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(CCCOCCOCC)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
Standard InChI: InChI=1S/C48H74O15/c1-6-8-9-10-11-14-42(51)62-46-36(29-43(52)55-5)28-39-31-40(33-49)60-44(53)30-37(50)20-24-58-41(35-17-15-34(16-18-35)13-12-23-57-27-26-56-7-2)32-38-21-25-59-45(61-38)19-22-47(3,4)48(46,54)63-39/h15-19,22,29,37-41,45-46,49-50,54H,6-14,20-21,23-28,30-33H2,1-5H3/b22-19+,36-29+/t37-,38+,39+,40-,41+,45+,46+,48-/m1/s1
Standard InChI Key: YCHHXTOJCHUHFE-PWYHEOJDSA-N
Associated Targets(non-human)
Prkca Protein kinase C alpha (23 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: 891.10 | Molecular Weight (Monoisotopic): 890.5028 | AlogP: 6.13 | #Rotatable Bonds: 18 |
| Polar Surface Area: 194.97 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 6.10 | CX LogD: 6.10 |
| Aromatic Rings: 1 | Heavy Atoms: 63 | QED Weighted: 0.05 | Np Likeness Score: 1.06 |
References
| 1. (2013) Bryostatin analogues, synthetic methods and uses, |
Source
Source(1):