oxymorphone   Click here for help

GtoPdb Ligand ID: 7094

Synonyms: Opana® | oxymorphone hydrochloride
Approved drug
oxymorphone is an approved drug (FDA (1959))
Compound class: Synthetic organic
Comment: Oxymorphone is a semi-synthetic opioid drug.
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 3
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 70
Molecular weight 301.13
XLogP -0.31
No. Lipinski's rules broken 0

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=C1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O
Isomeric SMILES O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O
InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
InChI Key UQCNKQCJZOAFTQ-ISWURRPUSA-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 (FDA (1959))
IUPAC Name Click here for help
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
International Nonproprietary Names Click here for help
INN number INN
937 oxymorphone
Synonyms Click here for help
Opana® | oxymorphone hydrochloride
Database Links Click here for help
CAS Registry No. 76-41-5
ChEBI CHEBI:7865
ChEMBL Ligand CHEMBL963
DrugBank Ligand DB01192
DrugCentral Ligand 2034
GtoPdb PubChem SID 178103672
PubChem CID 5284604
Search Google for chemical match using the InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-N
Search Google for chemicals with the same backbone UQCNKQCJZOAFTQ
Search PubMed clinical trials oxymorphone
Search PubMed titles oxymorphone
Search PubMed titles/abstracts oxymorphone
UniChem Compound Search for chemical match using the InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-N
UniChem Connectivity Search for chemical match using the InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-N
Wikipedia Oxymorphone