| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643553
Max Phase: Preclinical
Molecular Formula: C20H22FN5
Molecular Weight: 351.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)n1
Standard InChI: InChI=1S/C20H22FN5/c21-20-17(4-5-19(22)26-20)13-9-14-11-24-8-6-16(14)18(10-13)25-15-3-1-2-7-23-12-15/h4-6,8-11,15,23,25H,1-3,7,12H2,(H2,22,26)/t15-/m0/s1
Standard InChI Key: JJHBZOHYWZNURJ-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: 351.43 | Molecular Weight (Monoisotopic): 351.1859 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.86 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.84 | CX LogP: 2.50 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.40 |
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):