| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4635482
Max Phase: Preclinical
Molecular Formula: C21H23FN4
Molecular Weight: 350.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccc(-c2cc(N[C@H]3CCCCNC3)c3ccncc3c2)c(F)c1
Standard InChI: InChI=1S/C21H23FN4/c22-20-11-16(23)4-5-18(20)14-9-15-12-25-8-6-19(15)21(10-14)26-17-3-1-2-7-24-13-17/h4-6,8-12,17,24,26H,1-3,7,13,23H2/t17-/m0/s1
Standard InChI Key: NTJHXOPWIGBYGG-KRWDZBQOSA-N
Associated Targets(Human)
PRKCZ Tchem Protein kinase C zeta (2414 Activities)
FYN Tclin Tyrosine-protein kinase FYN (5308 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 350.44 | Molecular Weight (Monoisotopic): 350.1907 | AlogP: 4.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.97 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.84 | CX LogP: 2.72 | CX LogD: 0.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: -0.65 |
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):