| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633319
Max Phase: Preclinical
Molecular Formula: C15H12N2
Molecular Weight: 220.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2ccc3ccncc3c2)cc1
Standard InChI: InChI=1S/C15H12N2/c16-15-5-3-11(4-6-15)13-2-1-12-7-8-17-10-14(12)9-13/h1-10H,16H2
Standard InChI Key: LVBSGFYSYKBMIG-UHFFFAOYSA-N
Associated Targets(Human)
PRKCZ Tchem 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: 220.28 | Molecular Weight (Monoisotopic): 220.1000 | AlogP: 3.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.23 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -0.44 |
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] |
| 2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L.. (2022) Fragment-to-Lead Medicinal Chemistry Publications in 2020., 65 (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803] |
Source
Source(1):