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ID: ALA2097911
Max Phase: Preclinical
Molecular Formula: C14H10N4O
Molecular Weight: 250.26
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-143010 | GSK1286863A
Synonyms from Alternative Forms(2):
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
Associated Targets(Human)
MIA PaCa-2 (5949 Activities)
HepG2 (196354 Activities)
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PANC-1 (6144 Activities)
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BXPC-3 (2997 Activities)
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OVCAR-8 (47708 Activities)
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Jurkat (10389 Activities)
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HCT-116 (91556 Activities)
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Hep 3B2 (2332 Activities)
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SNU-398 (481 Activities)
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SNU-387 (161 Activities)
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SNU-449 (154 Activities)
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SNU-475 (119 Activities)
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HFF-1 (186 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
Mycobacterium tuberculosis variant bovis BCG (1626 Activities)
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Molecule Features
| 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 |
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: 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: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| 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 |
References
| 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] |
Source
Source(2):