Drug Information
| Drug General Information | Top | |||
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| Drug ID |
DT6P8M
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| Drug Name |
BAY 598
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| Synonyms |
BAY-598; 1906919-67-2; CHEMBL3818617; 1906919-67-2 (S-isomer); (S,E)-N-(1-(N'-cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide; BAY 598 - Bio-X; BAY598; GTPL8953; EX-A1835; BDBM50180955; ZINC504786915; AC-31567; BS-16389; HY-19546; CS-0015642; J3.601.000B; Q27074893; (S)-N-(1-(N'-Cyano-N-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide; (S,E)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide; (S,Z)-N-(1-(N-cyano-N'-(3-(difluoromethoxy)phenyl)carbamimidoyl)-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl)-N-ethyl-2-hydroxyacetamide; N-[(4S)-1-[(Cyanoamino)[[3-(difluoromethoxy)phenyl]imino]methyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide; N-[(4S)-1-[(Z)-N'-cyano-N-[3-(difluoromethoxy)phenyl]carbamimidoyl]-3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]-N-ethyl-2-hydroxyacetamide
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD-11: N.A.] | Preclinical | [1] | |
| Structure |
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Download2D MOL |
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| Formula |
C22H20Cl2F2N6O3
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| Canonical SMILES |
CCN(C1CN(N=C1C2=CC(=C(C=C2)Cl)Cl)C(=NC3=CC(=CC=C3)OC(F)F)NC#N)C(=O)CO
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| InChI |
1S/C22H20Cl2F2N6O3/c1-2-31(19(34)11-33)18-10-32(30-20(18)13-6-7-16(23)17(24)8-13)22(28-12-27)29-14-4-3-5-15(9-14)35-21(25)26/h3-9,18,21,33H,2,10-11H2,1H3,(H,28,29)/t18-/m0/s1
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| InChIKey |
OTTJIRVZJJGFTK-SFHVURJKSA-N
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| PubChem Compound ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | SET and MYND domain-containing protein 2 (SMYD2) | Target Info | Inhibitor | [2] |
| Pathway Interaction Database | p53 pathway | |||
| Reactome | PKMTs methylate histone lysines | |||
| WikiPathways | Histone Modifications | |||
| References | Top | |||
|---|---|---|---|---|
| REF 1 | Epigenetics and beyond: targeting writers of protein lysine methylation to treat disease. Nat Rev Drug Discov. 2021 Apr;20(4):265-286. | |||
| REF 2 | Discovery and Characterization of a Highly Potent and Selective Aminopyrazoline-Based in Vivo Probe (BAY-598) for the Protein Lysine Methyltransferase SMYD2. J Med Chem. 2016 May 26;59(10):4578-600. | |||
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