BRD4770   Click here for help

GtoPdb Ligand ID: 7016

Synonyms: BRD 4770 | BRD-4770
Compound class: Synthetic organic
Comment: BRD4770 may be hydrolysed to BRD9539 (see [2]) in cells, with the latter being the more active compound.

BRD4770 is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 73.22
Molecular weight 413.17
XLogP 5.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES COC(=O)c1ccc2c(c1)nc(n2CCCc1ccccc1)NC(=O)c1ccccc1
Isomeric SMILES COC(=O)c1ccc2c(c1)nc(n2CCCc1ccccc1)NC(=O)c1ccccc1
InChI InChI=1S/C25H23N3O3/c1-31-24(30)20-14-15-22-21(17-20)26-25(27-23(29)19-12-6-3-7-13-19)28(22)16-8-11-18-9-4-2-5-10-18/h2-7,9-10,12-15,17H,8,11,16H2,1H3,(H,26,27,29)
InChI Key UCGWYCMPZXDHNR-UHFFFAOYSA-N
References
1. Kubicek S, O'Sullivan RJ, August EM, Hickey ER, Zhang Q, Teodoro ML, Rea S, Mechtler K, Kowalski JA, Homon CA et al.. (2007)
Reversal of H3K9me2 by a small-molecule inhibitor for the G9a histone methyltransferase.
Mol Cell, 25 (3): 473-81. [PMID:17289593]
2. Yuan Y, Wang Q, Paulk J, Kubicek S, Kemp MM, Adams DJ, Shamji AF, Wagner BK, Schreiber SL. (2012)
A small-molecule probe of the histone methyltransferase G9a induces cellular senescence in pancreatic adenocarcinoma.
ACS Chem Biol, 7 (7): 1152-7. [PMID:22536950]