Cdk2 inhibitor III   Click here for help

GtoPdb Ligand ID: 5948

Synonyms: AC1OCFD4 | CVT-313 | NG 26
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 108.56
Molecular weight 400.22
XLogP 2.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
Isomeric SMILES OCCN(c1nc(NCc2ccc(cc2)OC)c2c(n1)n(cn2)C(C)C)CCO
InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChI Key NQVIIUBWMBHLOZ-UHFFFAOYSA-N
References
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat. Biotechnol., 29 (11): 1039-45. [PMID:22037377]
2. 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.
Proc. Natl. Acad. Sci. U.S.A., 104 (51): 20523-8. [PMID:18077363]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem. J., 451 (2): 313-28. [PMID:23398362]
4. Schow SR, Mackman RL, Blum CL, Brooks E, Horsma AG, Joly A, Kerwar SS, Lee G, Shiffman D, Nelson MG et al.. (1997)
Synthesis and activity of 2,6,9-trisubstituted purines.
Bioorg. Med. Chem. Lett., 7 (21): 2697-2702.