DC-05 - CAS 890643-16-0
Catalog number: 890643-16-0
Category: Inhibitor
Not Intended for Therapeutic Use. For research use only.
Molecular Formula:
Molecular Weight:
DC-05 is a potent and selective non-nucleoside DNMT1 (DNA methyltransferase 1) inhibitor with IC50 of 10.3 uM. It has significant selectivity toward other AdoMet-dependent protein methyltransferases. It significantly inhibits cancer cell proliferation. It inhibitis DNMT1 by binding to DNMT1 instead of incorporating into DNA.
>98 %
White to off-white Solid
10 mM in DMSO
DC-05 inhibits cancer cell proliferation.
Quality Standard:
In-house standard
Shelf Life:
2 month in rt, long time
Boiling Point:
667.5±55.0 °C | Condition: Press: 760 Torr
1.23±0.1 g/cm3 | Condition: Temp: 20 °C Press: 760 Torr
Canonical SMILES:
1.Crystal structure of 2-benzyl-amino-4-(4-meth-oxy-phen-yl)-6,7,8,9-tetra-hydro-5H-cyclo-hepta-[b]pyridine-3-carbo-nitrile.
Nagalakshmi RA;Suresh J;Maharani S;Kumar RR;Lakshman PL Acta Crystallogr Sect E Struct Rep Online. 2014 Nov 19;70(Pt 12):525-7. doi: 10.1107/S1600536814024878. eCollection 2014 Dec 1.
The title compound, C25H25N3O, comprises a 2-amino-pyridine ring fused with a cyclo-heptane ring, which adopts a chair conformation. The central pyridine ring (r.m.s. deviation = 0.013 Å) carries three substituents, viz. a benzyl-amino group, a meth-oxy-phenyl ring and a carbo-nitrile group. The N atom of the carbo-nitrile group is significantly displaced [by 0.2247 (1) Å] from the plane of the pyridine ring, probably due to steric crowding involving the adjacent substituents. The phenyl and benzene rings are inclined to one another by 58.91 (7)° and to the pyridine ring by 76.68 (7) and 49.80 (6)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯Nnitrile hydrogen bonds generate R 2 (2)(14) loops. The dimers are linked by C-H⋯π and slipped parallel π-π inter-actions [centroid-centroid distance = 3.6532 (3) Å] into a three-dimensional structure.
2.Identifying novel selective non-nucleoside DNA methyltransferase 1 inhibitors through docking-based virtual screening.
Chen S;Wang Y;Zhou W;Li S;Peng J;Shi Z;Hu J;Liu YC;Ding H;Lin Y;Li L;Cheng S;Liu J;Lu T;Jiang H;Liu B;Zheng M;Luo C J Med Chem. 2014 Nov 13;57(21):9028-41. doi: 10.1021/jm501134e. Epub 2014 Nov 4.
The DNA methyltransferases (DNMTs) found in mammals include DNMT1, DNMT3A, and DNMT3B and are attractive targets in cancer chemotherapy. DNMT1 was the first among the DNMTs to be characterized, and it is responsible for maintaining DNA methylation patterns. A number of DNMT inhibitors have been reported, but most of them are nucleoside analogs that can lead to toxic side effects and lack specificity. By combining docking-based virtual screening with biochemical analyses, we identified a novel compound, DC_05. DC_05 is a non-nucleoside DNMT1 inhibitor with low micromolar IC50 values and significant selectivity toward other AdoMet-dependent protein methyltransferases. Through a process of similarity-based analog searching, compounds DC_501 and DC_517 were found to be more potent than DC_05. These three potent compounds significantly inhibited cancer cell proliferation. The structure-activity relationship (SAR) and binding modes of these inhibitors were also analyzed to assist in the future development of more potent and more specific DNMT1 inhibitors.
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