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diphenidol   Click here for help

GtoPdb Ligand ID: 7163

Synonyms: K-478-A | SK&F-478-J | SK&F-478A | SK-478 | Vontrol®
Approved drug
diphenidol is an approved drug
Compound class: Synthetic organic
Comment: Diphenidol is a muscarinic antagonist , antiemetic and antivertigo 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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Click here for structure editor
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 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 23.47
Molecular weight 309.21
XLogP 4.31
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 OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1
Isomeric SMILES OC(c1ccccc1)(c1ccccc1)CCCN1CCCCC1
InChI InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
InChI Key OGAKLTJNUQRZJU-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
1,1-diphenyl-4-(piperidin-1-yl)butan-1-ol
International Nonproprietary Names Click here for help
INN number INN
1433 difenidol
Synonyms Click here for help
K-478-A | SK&F-478-J | SK&F-478A | SK-478 | Vontrol®
Database Links Click here for help
Specialist databases
GPCRdb Ligand diphenidol
Other databases
BitterDB Ligand 62
CAS Registry No. 972-02-1
ChEMBL Ligand CHEMBL936
DrugBank Ligand DB01231
DrugCentral Ligand 313
GtoPdb PubChem SID 178103738
PubChem CID 3055
Search Google for chemical match using the InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OGAKLTJNUQRZJU
Search PubMed clinical trials difenidol
Search PubMed titles difenidol
Search PubMed titles/abstracts difenidol
UniChem Compound Search for chemical match using the InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-N
Wikipedia Diphenidol