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ID: ALA4862849
Max Phase: Preclinical
Molecular Formula: C20H14N4O2
Molecular Weight: 342.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O
Standard InChI: InChI=1S/C20H14N4O2/c21-20-23-18-15(19(26)24-20)13(10-6-2-1-3-7-10)14-16(22-18)11-8-4-5-9-12(11)17(14)25/h1-9,13H,(H4,21,22,23,24,26)
Standard InChI Key: VHTXHRSNMNSQEH-UHFFFAOYSA-N
Associated Targets(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: 342.36 | Molecular Weight (Monoisotopic): 342.1117 | AlogP: 2.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 100.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.97 | CX Basic pKa: | CX LogP: 1.60 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.26 |
References
| 1. (2019) Nek6 kinase inhibitors useful for the treatment of solid tumors, |
