| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262942
Max Phase: Preclinical
Molecular Formula: C35H52O9
Molecular Weight: 616.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)C(=O)O1)CC(C)C
Standard InChI: InChI=1S/C35H52O9/c1-22(2)15-25(16-23(3)4)18-28(37)41-21-35(20-36)19-27(30(38)44-35)17-24-11-13-26(14-12-24)29(31(39)42-33(5,6)7)32(40)43-34(8,9)10/h11-14,17,22-23,25,29,36H,15-16,18-21H2,1-10H3/b27-17+
Standard InChI Key: FMSODUNQUKNILA-WPWMEQJKSA-N
Associated Targets(non-human)
Prkcd Protein kinase C delta (192 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: 616.79 | Molecular Weight (Monoisotopic): 616.3611 | AlogP: 6.16 | #Rotatable Bonds: 13 |
| Polar Surface Area: 125.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.29 | CX Basic pKa: | CX LogP: 7.04 | CX LogD: 7.04 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.12 | Np Likeness Score: 0.60 |
References
| 1. Pu Y, Kang JH, Sigano DM, Peach ML, Lewin NE, Marquez VE, Blumberg PM.. (2014) Diacylglycerol lactones targeting the structural features that distinguish the atypical C1 domains of protein kinase C ζ and ι from typical C1 domains., 57 (9): [PMID:24684293] [10.1021/jm500165n] |
Source
Source(1):