| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3674587
Max Phase: Preclinical
Molecular Formula: C49H74O13
Molecular Weight: 871.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC/C=C/c1ccc([C@@H]2C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCCC)C[C@H](CO)OC(=O)C[C@H](O)CCO2)O3)cc1
Standard InChI: InChI=1S/C49H74O13/c1-6-8-10-12-14-15-17-35-19-21-36(22-20-35)42-33-39-25-28-58-46(60-39)23-26-48(3,4)49(55)47(61-43(52)18-16-13-11-9-7-2)37(30-44(53)56-5)29-40(62-49)32-41(34-50)59-45(54)31-38(51)24-27-57-42/h15,17,19-23,26,30,38-42,46-47,50-51,55H,6-14,16,18,24-25,27-29,31-34H2,1-5H3/b17-15+,26-23+,37-30+/t38-,39+,40+,41-,42+,46+,47+,49-/m1/s1
Standard InChI Key: NUOLUCFREWSUJS-HAZNJANKSA-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: 871.12 | Molecular Weight (Monoisotopic): 870.5129 | AlogP: 8.13 | #Rotatable Bonds: 16 |
| Polar Surface Area: 176.51 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.64 | CX Basic pKa: | CX LogP: 8.53 | CX LogD: 8.53 |
| Aromatic Rings: 1 | Heavy Atoms: 62 | QED Weighted: 0.05 | Np Likeness Score: 1.38 |
References
| 1. (2013) Bryostatin analogues, synthetic methods and uses, |
Source
Source(1):