ID: ALA2097911
Chembl Id: CHEMBL2097911
Cas Number: 878581-60-3
PubChem CID: 9463163
Max Phase: Preclinical
Molecular Formula: C14H10N4O
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Synonyms: TCMDC-143010 | GSK1286863A | QN523|878581-60-3|GSK1286863A|N-(quinolin-8-yl)pyrazine-2-carboxamide|CHEMBL2097911|SCHEMBL18257157|TCMDC-143010|GLXC-25600|EX-A6641|QN523?|AKOS017064889|MS-23539|HY-148255|CS-0617368|Z28487384
Canonical SMILES: O=C(Nc1cccc2cccnc12)c1cnccn1
Standard InChI: InChI=1S/C14H10N4O/c19-14(12-9-15-7-8-16-12)18-11-5-1-3-10-4-2-6-17-13(10)11/h1-9H,(H,18,19)
Standard InChI Key: CYTYVKQBOOTXRP-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 250.26 | Molecular Weight (Monoisotopic): 250.0855 | AlogP: 2.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.39 | CX Basic pKa: 3.40 | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.94 |
| 1. Ballell, L., Bates, R. H., Young, R. J., Alvarez-Gomez, D., Alvarez-Ruiz, E., Barroso, V., Blanco, D., Crespo, B., Escribano, J., Gonzalez, R., Lozano, S., Huss, S., Santos-Villarejo, A., Martin-Plaza, J. J., Mendoza, A., Rebollo-Lopez, M. J., Remuinan-Blanco, M., Lavandera, J. L., Perez-Herran, E., Gamo-Benito, F. J., Garcia-Bustos, J. F., Barros, D., Castro, J. P. and Cammack, N. GSK Tuberculosis Screening Data, [10.6019/CHEMBL2095176] |
| 2. Kuang Y, Ye N, Kyani A, Ljungman M, Paulsen M, Chen H, Zhou M, Wild C, Chen H, Zhou J, Neamati N.. (2022) Induction of Genes Implicated in Stress Response and Autophagy by a Novel Quinolin-8-yl-nicotinamide QN523 in Pancreatic Cancer., 65 (8.0): [PMID:35439009] [10.1021/acs.jmedchem.1c02207] |
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