CEP-11981   

GtoPdb Ligand ID: 8189

Synonyms: CEP 11981 | CEP11981 | compound 11b [PMID 22148921]
Compound class: Synthetic organic
Comment: CEP-11981 is reported as a novel oncology therapeutic agent targeting the pro-angiogenic actions of receptor tyrosine kinases such as the VEGFRs, FGFR1 and TIE-2 [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 89.66
Molecular weight 477.23
XLogP 4.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(Cn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)Nc1ncccn1)C
Isomeric SMILES CC(Cn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)Nc1ncccn1)C
InChI InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
InChI Key AEULIVPVIDOLIN-UHFFFAOYSA-N
References
1. Hudkins RL, Becknell NC, Zulli AL, Underiner TL, Angeles TS, Aimone LD, Albom MS, Chang H, Miknyoczki SJ, Hunter K et al.. (2012)
Synthesis and biological profile of the pan-vascular endothelial growth factor receptor/tyrosine kinase with immunoglobulin and epidermal growth factor-like homology domains 2 (VEGF-R/TIE-2) inhibitor 11-(2-methylpropyl)-12,13-dihydro-2-methyl-8-(pyrimidin-2-ylamino)-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one (CEP-11981): a novel oncology therapeutic agent.
J. Med. Chem., 55 (2): 903-13. [PMID:22148921]