| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3262936
Max Phase: Preclinical
Molecular Formula: C19H22O7
Molecular Weight: 362.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2cccc(C(=O)O)c2)C(=O)O1
Standard InChI: InChI=1S/C19H22O7/c1-18(2,3)17(24)25-11-19(10-20)9-14(16(23)26-19)8-12-5-4-6-13(7-12)15(21)22/h4-8,20H,9-11H2,1-3H3,(H,21,22)/b14-8+
Standard InChI Key: HNXGPIHBAOCZTI-RIYZIHGNSA-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: 362.38 | Molecular Weight (Monoisotopic): 362.1366 | AlogP: 2.04 | #Rotatable Bonds: 5 |
| 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: 4.01 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: -0.21 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: 0.79 |
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):