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ID: ALA485070
Max Phase: Preclinical
Molecular Formula: C19H18N2O3S
Molecular Weight: 354.43
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): ST-638
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O
Standard InChI: InChI=1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)/b14-8+
Standard InChI Key: YKLMGKWXBLSKPK-RIYZIHGNSA-N
Associated Targets(Human)
Epidermal growth factor receptor erbB1 33727 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Histone acetyltransferase GCN5 14285 Activities
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AMP-activated protein kinase, alpha-2 subunit 1328 Activities
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CaM kinase I delta 2141 Activities
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CaM kinase I gamma 570 Activities
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CaM kinase II alpha 1938 Activities
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CaM kinase II beta 1626 Activities
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CaM kinase II delta 2813 Activities
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CaM kinase II gamma 1752 Activities
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CaM kinase IV 2116 Activities
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CaM-kinase kinase beta 1281 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase-like 1 420 Activities
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Serine/threonine-protein kinase Chk2 4015 Activities
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Dual specificty protein kinase CLK1 2189 Activities
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Dual specificity protein kinase CLK2 3942 Activities
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Dual specificity protein kinase CLK3 2711 Activities
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Casein kinase I gamma 1 2496 Activities
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Casein kinase I gamma 2 2539 Activities
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Casein kinase I isoform gamma-3 2408 Activities
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Death-associated protein kinase 3 2108 Activities
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Myotonin-protein kinase 927 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Tyrosine-protein kinase JAK1 8569 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 6 1284 Activities
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Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 beta 2785 Activities
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MAP kinase ERK1 4725 Activities
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Mitogen-activated protein kinase 6 562 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 NEK6 1986 Activities
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Serine/threonine-protein kinase OSR1 463 Activities
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Serine/threonine-protein kinase PAK 4 3212 Activities
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Serine/threonine-protein kinase PAK7 1760 Activities
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Serine/threonine-protein kinase PAK6 1915 Activities
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Serine/threonine-protein kinase PCTAIRE-1 829 Activities
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3-phosphoinositide dependent protein kinase-1 3758 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Serine/threonine-protein kinase PIM2 5873 Activities
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Serine/threonine-protein kinase PIM3 4133 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Serine/threonine-protein kinase PLK4 1882 Activities
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cAMP-dependent protein kinase alpha-catalytic subunit 3475 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Ribosomal protein S6 kinase alpha 3 4284 Activities
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Serine/threonine-protein kinase 2 1640 Activities
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Serine/threonine-protein kinase 10 2119 Activities
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Serine/threonine-protein kinase 16 910 Activities
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Serine/threonine-protein kinase 17A 1791 Activities
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Serine/threonine-protein kinase 38 498 Activities
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Serine/threonine-protein kinase MST1 2643 Activities
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TRAF2- and NCK-interacting kinase 1174 Activities
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PDZ-binding kinase 995 Activities
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Serine/threonine-protein kinase VRK1 258 Activities
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Serine/threonine-protein kinase VRK2 740 Activities
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Inactive serine/threonine-protein kinase VRK3 156 Activities
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Serine/threonine-protein kinase 25 577 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 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: 354.43 | Molecular Weight (Monoisotopic): 354.1038 | AlogP: 3.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.63 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.45 | Np Likeness Score: -0.60 |
References
| 1. Chang CJ, Geahlen RL.. (1992) Protein-tyrosine kinase inhibition: mechanism-based discovery of antitumor agents., 55 (11): [PMID:1479375] [10.1021/np50089a001] |
| 2. PubChem BioAssay data set, |
| 3. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
Source
Source(2):