iodipamide   Click here for help

GtoPdb Ligand ID: 7400

Synonyms: adipiodone meglumine | iodipamic acid | radio-cholografin
Approved drug PDB Ligand  Ligand is labelled
iodipamide is an approved drug
Compound class: Synthetic organic
Comment: Iodipamide is an ionic radiopaque contrast agent.

iodipamide 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 8
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 132.8
Molecular weight 1139.51
XLogP 8.36
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 O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
Isomeric SMILES O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I
InChI InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
InChI Key FFINMCNLQNTKLU-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
Approved drug? Yes.
IUPAC Name Click here for help
3-[[6-[(3-carboxy-2,4,6-triiodophenyl)amino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
International Nonproprietary Names Click here for help
INN number INN
313 adipiodone
Synonyms Click here for help
adipiodone meglumine | iodipamic acid | radio-cholografin
Database Links Click here for help
CAS Registry No. 606-17-7
ChEMBL Ligand CHEMBL1165268
DrugBank Ligand DB04711
DrugCentral Ligand 1455
GtoPdb PubChem SID 178103972
PubChem CID 3739
RCSB PDB Ligand IDB
Search Google for chemical match using the InChIKey FFINMCNLQNTKLU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FFINMCNLQNTKLU
Search PubMed clinical trials adipiodone
Search PubMed titles adipiodone
Search PubMed titles/abstracts adipiodone
UniChem Compound Search for chemical match using the InChIKey FFINMCNLQNTKLU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FFINMCNLQNTKLU-UHFFFAOYSA-N
Wikipedia Iodipamide

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MedChemExpress
Iodipamide (links to external site)
Cat. No. HY-B1292