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 Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). 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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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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

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 2-benzamido-1-(3-phenylpropyl)benzimidazole-5-carboxylate
Synonyms Click here for help
BRD 4770 | BRD-4770
Database Links Click here for help
CAS Registry No. 1374601-40-7 (source: Scifinder)
GtoPdb PubChem SID 178103595
PubChem CID 72193870
Search Google for chemical match using the InChIKey UCGWYCMPZXDHNR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UCGWYCMPZXDHNR
UniChem Compound Search for chemical match using the InChIKey UCGWYCMPZXDHNR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UCGWYCMPZXDHNR-UHFFFAOYSA-N

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MedChemExpress
BRD4770 (links to external site)
Cat. No. HY-16705