| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647507
Max Phase: Preclinical
Molecular Formula: C20H23N5S
Molecular Weight: 365.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
Standard InChI: InChI=1S/C20H23N5S/c21-14-7-11-25(12-8-14)19-17-15-3-1-2-4-16(15)26-20(17)24-18(23-19)13-5-9-22-10-6-13/h5-6,9-10,14H,1-4,7-8,11-12,21H2
Standard InChI Key: VFVBALBAJFNNDO-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: 365.51 | Molecular Weight (Monoisotopic): 365.1674 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.93 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.03 | CX LogP: 3.98 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -2.01 |
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):