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
Bioactivity Comments

We have tagged VEGFR-1 (FLT1) as this compound's primary molecular target for data metrics purposes only. We fully acknowledge inhibition of secondary targets and include significant kinase interactions in the table below.
Selectivity at enzymes
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
BLK proto-oncogene, Src family tyrosine kinase Hs Inhibitor Inhibition 8.1 pIC50 - 1
pIC50 8.1 (IC50 8x10-9 M) [1]
mitogen-activated protein kinase kinase kinase 7 Hs Inhibitor Inhibition 7.8 pIC50 - 1
pIC50 7.8 (IC50 1.4x10-8 M) [1]
serine/threonine kinase 3 Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 2.1x10-8 M) [1]
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
fms related receptor tyrosine kinase 1 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
neurotrophic receptor tyrosine kinase 1 Hs Inhibitor Inhibition 8.5 pIC50 - 1
pIC50 8.5 (IC50 3x10-9 M) [1]
kinase insert domain receptor Hs Inhibitor Inhibition 8.4 pIC50 - 1
pIC50 8.4 (IC50 4x10-9 M) [1]
neurotrophic receptor tyrosine kinase 2 Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5x10-9 M) [1]
ret proto-oncogene Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5x10-9 M) [1]
fibroblast growth factor receptor 1 Hs Inhibitor Inhibition 7.9 pIC50 - 1
pIC50 7.9 (IC50 1.3x10-8 M) [1]
TEK receptor tyrosine kinase Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.6x10-8 M) [1]