| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4648499
Max Phase: Preclinical
Molecular Formula: C20H22N4OS
Molecular Weight: 366.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: OC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C20H22N4OS/c25-14-7-11-24(12-8-14)19-17-15-3-1-2-4-16(15)26-20(17)23-18(22-19)13-5-9-21-10-6-13/h5-6,9-10,14,25H,1-4,7-8,11-12H2
Standard InChI Key: QZNGAXLDYYNAHX-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase C zeta 2414 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 366.49 | Molecular Weight (Monoisotopic): 366.1514 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.94 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -1.83 |
References
| 1. Liu X, Wilson MW, Liu K, Lee P, Yeomans L, Hagen SE, Lin CM, Wen B, Sun D, White AD, Showalter HD, Antonetti DA.. (2020) Synthesis and structure-activity relationships of thieno[2,3-d]pyrimidines as atypical protein kinase C inhibitors to control retinal vascular permeability and cytokine-induced edema., 28 (11): [PMID:32327351] [10.1016/j.bmc.2020.115480] |
Source
Source(1):