| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262939
Max Phase: Preclinical
Molecular Formula: C25H34O7
Molecular Weight: 446.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC(CC(=O)OCC1(CO)C/C(=C\c2ccc(C(=O)O)cc2)C(=O)O1)CC(C)C
Standard InChI: InChI=1S/C25H34O7/c1-16(2)9-19(10-17(3)4)12-22(27)31-15-25(14-26)13-21(24(30)32-25)11-18-5-7-20(8-6-18)23(28)29/h5-8,11,16-17,19,26H,9-10,12-15H2,1-4H3,(H,28,29)/b21-11+
Standard InChI Key: ICQTXGMAAVVDDT-SRZZPIQSSA-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: 446.54 | Molecular Weight (Monoisotopic): 446.2305 | AlogP: 4.09 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.84 |
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):