| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644798
Max Phase: Preclinical
Molecular Formula: C20H17N3OS
Molecular Weight: 347.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2sc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)nc2c1
Standard InChI: InChI=1S/C20H17N3OS/c1-2-4-19-18(3-1)23-20(25-19)17-12-22-10-13-5-6-14(9-16(13)17)24-15-7-8-21-11-15/h1-6,9-10,12,15,21H,7-8,11H2/t15-/m0/s1
Standard InChI Key: VWJFZFFZXANMLJ-HNNXBMFYSA-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: 347.44 | Molecular Weight (Monoisotopic): 347.1092 | AlogP: 4.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.04 | 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: 10.29 | CX LogP: 3.34 | CX LogD: 0.60 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -0.94 |
References
| 1. Atobe M, Serizawa T, Yamakawa N, Takaba K, Nagano Y, Yamaura T, Tanaka E, Tazumi A, Bito S, Ishiguro M, Kawanishi M.. (2020) Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy., 63 (13): [PMID:32551607] [10.1021/acs.jmedchem.0c00449] |
Source
Source(1):