ID: ALA5189796
Chembl Id: CHEMBL5189796
Cas Number: 42951-68-8
PubChem CID: 2048804
Max Phase: Preclinical
Molecular Formula: C18H14N4
Molecular Weight: 286.34
Associated Items:
Canonical SMILES: Nc1n[nH]c2nc(-c3ccccc3)cc(-c3ccccc3)c12
Standard InChI: InChI=1S/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)
Standard InChI Key: NGNHXYCLUMQSKR-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 286.34 | Molecular Weight (Monoisotopic): 286.1218 | AlogP: 3.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.53 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.66 |
| 1. Bou-Petit E, Hümmer S, Alarcon H, Slobodnyuk K, Cano-Galietero M, Fuentes P, Guijarro PJ, Muñoz MJ, Suarez-Cabrera L, Santamaria A, Estrada-Tejedor R, Borrell JI, Ramón Y Cajal S.. (2022) Overcoming Paradoxical Kinase Priming by a Novel MNK1 Inhibitor., 65 (8.0): [PMID:35417652] [10.1021/acs.jmedchem.1c01941] |
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