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ID: ALA4638859
Max Phase: Preclinical
Molecular Formula: C19H16N2O2
Molecular Weight: 304.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)CC/C(=C\c1c[nH]c3ncccc13)C2=O
Standard InChI: InChI=1S/C19H16N2O2/c1-23-15-6-7-16-12(10-15)4-5-13(18(16)22)9-14-11-21-19-17(14)3-2-8-20-19/h2-3,6-11H,4-5H2,1H3,(H,20,21)/b13-9+
Standard InChI Key: JLNXZRNVVXHVLI-UKTHLTGXSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 304.35 | Molecular Weight (Monoisotopic): 304.1212 | AlogP: 3.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.28 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -0.46 |
References
| 1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM.. (2020) Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors., 28 (11): [PMID:32284225] [10.1016/j.bmc.2020.115468] |
