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ID: ALA4568087
Max Phase: Preclinical
Molecular Formula: C21H23N7OS
Molecular Weight: 421.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1
Standard InChI: InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m0/s1
Standard InChI Key: LYADGAGFYYXXIO-ZWKOTPCHSA-N
Associated Targets(Human)
Serine/threonine-protein kinase c-TAK1 2532 Activities
P-glycoprotein 1 14716 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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G-protein coupled receptor kinase 2 1019 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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Serine/threonine-protein kinase AKT2 4301 Activities
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Serine/threonine-protein kinase AKT3 3157 Activities
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Activin receptor type-1B 1131 Activities
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AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 619 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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Tyrosine-protein kinase BMX 1995 Activities
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Serine/threonine-protein kinase B-raf 11587 Activities
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Tyrosine-protein kinase BTK 8973 Activities
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CaM kinase IV 2116 Activities
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Serine/threonine-protein kinase MRCK-A 2525 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Cyclin-dependent kinase 7 1512 Activities
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CDK9/cyclin T1 2643 Activities
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Serine/threonine-protein kinase Chk1 6846 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Macrophage colony stimulating factor receptor 5179 Activities
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Casein kinase I alpha 2581 Activities
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Casein kinase II alpha 3512 Activities
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Death-associated protein kinase 1 1664 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Ephrin type-A receptor 3 1582 Activities
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Ephrin type-A receptor 8 790 Activities
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Ephrin type-B receptor 2 1899 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Fibroblast growth factor receptor 2 3405 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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G protein-coupled receptor kinase 4 301 Activities
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G protein-coupled receptor kinase 6 1545 Activities
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Glycogen synthase kinase-3 alpha 3764 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase HCK 2743 Activities
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Insulin-like growth factor I receptor 8605 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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Insulin receptor 5558 Activities
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Interleukin-1 receptor-associated kinase 1 1749 Activities
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Interleukin-1 receptor-associated kinase 4 5917 Activities
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Tyrosine-protein kinase ITK/TSK 3699 Activities
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Tyrosine-protein kinase JAK1 8569 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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Tyrosine-protein kinase JAK3 8349 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Stem cell growth factor receptor 10667 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Leucine-rich repeat serine/threonine-protein kinase 2 6390 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 6 1284 Activities
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c-Jun N-terminal kinase 1 5038 Activities
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MAP kinase ERK2 25055 Activities
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MAP kinase p38 delta 2605 Activities
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MAP kinase p38 alpha 12866 Activities
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c-Jun N-terminal kinase 2 4655 Activities
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MAP kinase-activated protein kinase 2 4814 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Misshapen-like kinase 1 2339 Activities
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Serine/threonine-protein kinase MST4 1915 Activities
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Serine/threonine-protein kinase NEK2 3514 Activities
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Serine/threonine-protein kinase Nek4 980 Activities
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Serine/threonine-protein kinase NEK6 1986 Activities
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Nerve growth factor receptor Trk-A 7922 Activities
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NT-3 growth factor receptor 2338 Activities
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NUAK family SNF1-like kinase 1 1769 Activities
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Serine/threonine-protein kinase PAK 1 2601 Activities
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PAS domain-containing serine/threonine-protein kinase 3504 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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PI3-kinase p110-delta/p85-alpha 1508 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Protein kinase N1 787 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Protein kinase C iota 2821 Activities
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Protein kinase C theta 3319 Activities
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Protein kinase C zeta 2414 Activities
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Tyrosine-protein kinase BRK 2605 Activities
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Serine/threonine-protein kinase RAF 4169 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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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Ribosomal protein S6 kinase 1 4456 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Sphingosine kinase 1 1990 Activities
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Tyrosine-protein kinase SRC 10310 Activities
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Serine/threonine-protein kinase SRPK1 2359 Activities
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Testis-specific serine/threonine-protein kinase 1 2038 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Serine/threonine-protein kinase TAO2 964 Activities
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Serine/threonine-protein kinase TBK1 3746 Activities
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Tyrosine-protein kinase TIE-2 3348 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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Associated Targets(non-human)
Multidrug resistance protein 1 79 Activities
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MAP/microtubule affinity-regulating kinase 4 4 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 421.53 | Molecular Weight (Monoisotopic): 421.1685 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.13 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.46 | CX LogP: 1.98 | CX LogD: -0.04 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.58 |
References
| 1. Sloman DL, Noucti N, Altman MD, Chen D, Mislak AC, Szewczak A, Hayashi M, Warren L, Dellovade T, Wu Z, Marcus J, Walker D, Su HP, Edavettal SC, Munshi S, Hutton M, Nuthall H, Stanton MG.. (2016) Optimization of microtubule affinity regulating kinase (MARK) inhibitors with improved physical properties., 26 (17): [PMID:27491711] [10.1016/j.bmcl.2016.02.003] |
Source
Source(1):