| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649467
Max Phase: Preclinical
Molecular Formula: C20H22N4S
Molecular Weight: 350.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cc(-c2cc(N3CCNCC3)c3c4c(sc3n2)CCCC4)ccn1
Standard InChI: InChI=1S/C20H22N4S/c1-2-4-18-15(3-1)19-17(24-11-9-22-10-12-24)13-16(23-20(19)25-18)14-5-7-21-8-6-14/h5-8,13,22H,1-4,9-12H2
Standard InChI Key: CAXRWBVAXDTUMZ-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: 350.49 | Molecular Weight (Monoisotopic): 350.1565 | AlogP: 3.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.05 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.82 | CX LogP: 3.97 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.68 |
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):