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ID: ALA1940990
Max Phase: Preclinical
Molecular Formula: C21H20FN5O2
Molecular Weight: 393.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1COc2c(NCCCc3ccccn3)c(F)c(N)c3c(=O)c(C#N)cn1c23
Standard InChI: InChI=1S/C21H20FN5O2/c1-12-11-29-21-18(26-8-4-6-14-5-2-3-7-25-14)16(22)17(24)15-19(21)27(12)10-13(9-23)20(15)28/h2-3,5,7,10,12,26H,4,6,8,11,24H2,1H3/t12-/m0/s1
Standard InChI Key: ZGPDFKYQHBHSHB-LBPRGKRZSA-N
Associated Targets(Human)
Glycogen synthase kinase-3 beta 11785 Activities
Glycogen synthase kinase-3 alpha 3764 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase p38 alpha 12866 Activities
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Cyclin-dependent kinase 1 3927 Activities
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HL-60 67320 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 5 3021 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase 7 1512 Activities
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Cyclin-dependent kinase 9 2495 Activities
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Cyclin-dependent kinase 13 570 Activities
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Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2654 Activities
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MAP kinase ERK1 4725 Activities
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Mitogen-activated protein kinase 7 929 Activities
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c-Jun N-terminal kinase, JNK 688 Activities
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Serine/threonine-protein kinase PCTAIRE-2 511 Activities
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Serine/threonine-protein kinase PFTAIRE-1 331 Activities
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Serine-protein kinase ATR 986 Activities
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DNA-dependent protein kinase 1929 Activities
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Inositol-tetrakisphosphate 1-kinase 8 Activities
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Serine/threonine-protein kinase mTOR 13850 Activities
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PI4KA/PI4KAP2 16 Activities
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PI4-kinase beta subunit 1593 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide 438 Activities
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Phosphatidylinositol 3-kinase catalytic subunit type 3 535 Activities
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PI3-kinase p110-beta subunit 4044 Activities
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PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-gamma subunit 5411 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha 1501 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 beta 392 Activities
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Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma 641 Activities
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1-phosphatidylinositol 3-phosphate 5-kinase 270 Activities
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Serine/threonine-protein kinase SMG1 61 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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CaM-kinase kinase beta 1281 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 4 471 Activities
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Inhibitor of nuclear factor kappa B kinase alpha subunit 3170 Activities
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Inhibitor of nuclear factor kappa B kinase beta subunit 5554 Activities
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Inhibitor of nuclear factor kappa B kinase epsilon subunit 3311 Activities
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IKK epsilon/TBK1 53 Activities
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Serine/threonine-protein kinase/endoribonuclease IRE1 1682 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Serine/threonine-protein kinase Nek1 1886 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Serine/threonine-protein kinase NEK7 1804 Activities
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Serine/threonine-protein kinase NEK9 1479 Activities
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Eukaryotic translation initiation factor 2-alpha kinase 3 635 Activities
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Interferon-induced, double-stranded RNA-activated protein kinase 504 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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TP53-regulating kinase 277 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Serine/threonine-protein kinase tousled-like 1 422 Activities
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Serine/threonine-protein kinase tousled-like 2 710 Activities
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Serine/threonine-protein kinase ULK3 913 Activities
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Serine/threonine-protein kinase WEE1 1772 Activities
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Hexokinase type IV 3191 Activities
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Mitogen-activated protein kinase kinase kinase kinase 1 947 Activities
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Mitogen-activated protein kinase kinase kinase kinase 5 1523 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Dual specificity mitogen-activated protein kinase kinase 2 1262 Activities
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Dual specificity mitogen-activated protein kinase kinase 3 632 Activities
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Dual specificity mitogen-activated protein kinase kinase 4 1051 Activities
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Dual specificity mitogen-activated protein kinase kinase 6 1284 Activities
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Dual specificity mitogen-activated protein kinase kinase 7 1145 Activities
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Mitogen-activated protein kinase kinase kinase 1 590 Activities
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Mitogen-activated protein kinase kinase kinase 3 562 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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Serine/threonine-protein kinase MST2 3069 Activities
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Serine/threonine-protein kinase 24 980 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase OSR1 463 Activities
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Serine/threonine-protein kinase PAK 2 1925 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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STE20-related kinase adapter protein alpha 270 Activities
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Serine/threonine-protein kinase TAO2 964 Activities
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Mitogen-activated protein kinase kinase kinase kinase 4 2886 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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Misshapen-like kinase 1 2339 Activities
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Tyrosine-protein kinase ABL 162 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Tyrosine-protein kinase FER 2362 Activities
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Tyrosine-protein kinase FES 2339 Activities
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Tyrosine-protein kinase FGR 1748 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Protein tyrosine kinase 2 beta 2827 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Serine/threonine-protein kinase A-Raf 405 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Serine/threonine-protein kinase ILK-1 603 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Interleukin-1 receptor-associated kinase 3 577 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities
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Mitogen-activated protein kinase kinase kinase 11 808 Activities
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Mixed lineage kinase domain-like protein 71 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
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Mixed lineage kinase 7 1473 Activities
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Mitogen-activated protein kinase kinase kinase 2 593 Activities
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Associated Targets(non-human)
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 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: 393.42 | Molecular Weight (Monoisotopic): 393.1601 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.59 | CX LogP: 2.24 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.93 |
References
| 1. Li B, Cociorva OM, Nomanbhoy T, Li Q, Nakamura K, Nomura M, Okada K, Yumoto K, Liyanage M, Zhang MC, Aban A, Szardenings AK, Kozarich JW, Kohno Y, Shreder KR.. (2012) 6-Position optimization of tricyclic 4-quinolone-based inhibitors of glycogen synthase kinase-3β: discovery of nitrile derivatives with picomolar potency., 22 (2): [PMID:22202172] [10.1016/j.bmcl.2011.12.006] |
Source
Source(1):