I-CBP112   Click here for help

GtoPdb Ligand ID: 8236

Compound class: Synthetic organic
Comment: I-CBP112 is an inhibitor of the bromodomain-containing proteins CREB binding protein (CREBBP) and E1A binding protein p300 (EP300) and was developed by the Structural Genomics Consortium (SGC) [3]. The bromodomains facilitate binding of these proteins to acetylated lysine residues on histones and other proteins [4], interactions which underlie the function of these two transctiptional co-activators in the control of DNA replication and repair, cell growth, transformation, and development [1-2].
Click here to link to the SGC's full list of epigenetics probes.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 60.47
Molecular weight 468.26
XLogP 3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(c(c1)OC)OC
Isomeric SMILES CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C1)C)c1ccc(c(c1)OC)OC
InChI InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1
InChI Key YKNAKDFZAWQEEO-IBGZPJMESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[7-(3,4-dimethoxyphenyl)-9-{[(3S)-1-methylpiperidin-3-yl]methoxy}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
Database Links Click here for help
GtoPdb PubChem SID 249565916
PubChem CID 90488984
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Tocris
I-CBP 112
Cat. No. 4891