| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644160
Max Phase: Preclinical
Molecular Formula: C20H21N3O
Molecular Weight: 319.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cncc3ccc(OC[C@@H]4CCNC4)cc23)cc1
Standard InChI: InChI=1S/C20H21N3O/c21-17-4-1-15(2-5-17)20-12-23-11-16-3-6-18(9-19(16)20)24-13-14-7-8-22-10-14/h1-6,9,11-12,14,22H,7-8,10,13,21H2/t14-/m1/s1
Standard InChI Key: NWSMRNSJBGCKML-CQSZACIVSA-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: 319.41 | Molecular Weight (Monoisotopic): 319.1685 | AlogP: 3.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.99 | CX LogP: 2.11 | CX LogD: -0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.31 |
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):