KDM5-C70
Catalog: |
BB063844 |
Product Name: |
KDM5-C70 |
Synonyms: |
Ethyl 2-(((2-((2-(dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinate |
IUPAC Name: | ethyl 2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridine-4-carboxylate |
Description: | KDM5-C70 is the ethyl ester derivative of KDM5-C49 which is a potent inhibitor of the JARID1 histone demethylases. Used in the supression of human breast adenocarcinoma tumor cell proliferation. |
Molecular Weight: | 336.43 |
Molecular Formula: | C17H28N4O3 |
Canonical SMILES: | CCN(CCN(C)C)C(=O)CNCC1=NC=CC(=C1)C(=O)OCC |
InChI: | InChI=1S/C17H28N4O3/c1-5-21(10-9-20(3)4)16(22)13-18-12-15-11-14(7-8-19-15)17(23)24-6-2/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3 |
InChI Key: | WCILOMUUNVPIKQ-UHFFFAOYSA-N |
References: | Johansson, C., et al. Nat. Chem. Bio., 12, 539-545 (2016). |
Complexity: | 390 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 336.21614077 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 336.21614077 |
Rotatable Bond Count: | 11 |
Topological Polar Surface Area: | 74.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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