| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645321
Max Phase: Preclinical
Molecular Formula: C21H25N5S
Molecular Weight: 379.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C21H25N5S/c1-22-15-8-12-26(13-9-15)20-18-16-4-2-3-5-17(16)27-21(18)25-19(24-20)14-6-10-23-11-7-14/h6-7,10-11,15,22H,2-5,8-9,12-13H2,1H3
Standard InChI Key: ISYRYZCZLZWSEI-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: 379.53 | Molecular Weight (Monoisotopic): 379.1831 | AlogP: 3.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 53.94 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.33 | CX LogP: 4.38 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.93 |
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):