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ID: ALA5278465
Max Phase: Preclinical
Molecular Formula: C21H17ClN4O2
Molecular Weight: 392.85
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1
Standard InChI: InChI=1S/C21H17ClN4O2/c22-16-5-3-13(4-6-16)17-8-9-23-12-18(17)25-21(28)15-7-10-24-19(11-15)26-20(27)14-1-2-14/h3-12,14H,1-2H2,(H,25,28)(H,24,26,27)
Standard InChI Key: OYNBEDDKSIPEQC-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase PIM1 9629 Activities
Protein kinase C theta 3319 Activities
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Ribosomal protein S6 kinase alpha 1 2796 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Rho-associated protein kinase 1 4723 Activities
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Rho-associated protein kinase 2 6206 Activities
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Tyrosine-protein kinase Srms 1588 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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Neurotrophic tyrosine kinase receptor type 2 3279 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine kinase non-receptor protein 2 2836 Activities
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Casein kinase I delta 4546 Activities
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Serine/threonine-protein kinase 33 769 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Golgi-associated PDZ and coiled-coil motif-containing protein 37 Activities
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Platelet-derived growth factor receptor beta 5195 Activities
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MAP kinase p38 alpha 12866 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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Insulin-like growth factor I receptor 8605 Activities
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P-glycoprotein 1 14716 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Casein kinase II alpha (prime) 1587 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tau-tubulin kinase 2 107 Activities
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Tau-tubulin kinase 1 179 Activities
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MAP/microtubule affinity-regulating kinase 4 1536 Activities
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Serine/threonine-protein kinase c-TAK1 2532 Activities
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MAP/microtubule affinity-regulating kinase 2 2524 Activities
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Serine/threonine-protein kinase MARK1 1633 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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Tyrosine-protein kinase TEC 1891 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Associated Targets(non-human)
Serine/threonine-protein kinase Aurora-A 16 Activities
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Mus musculus 284745 Activities
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Molecule Features
| 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 |
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: 392.85 | Molecular Weight (Monoisotopic): 392.1040 | AlogP: 4.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 4.62 | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.55 |
References
| 1. Luo G, Chen L, Burton CR, Xiao H, Sivaprakasam P, Krause CM, Cao Y, Liu N, Lippy J, Clarke WJ, Snow K, Raybon J, Arora V, Pokross M, Kish K, Lewis HA, Langley DR, Macor JE, Dubowchik GM.. (2016) Discovery of Isonicotinamides as Highly Selective, Brain Penetrable, and Orally Active Glycogen Synthase Kinase-3 Inhibitors., 59 (3): [PMID:26751161] [10.1021/acs.jmedchem.5b01550] |
Source
Source(1):