methdilazine   Click here for help

GtoPdb Ligand ID: 7231

Synonyms: methdilazine hydrochloride | Tacaryl®
Approved drug
methdilazine is an approved drug (FDA (date unknown))
Compound class: Synthetic organic
Comment: Methdilazine is an antihistamine drug, with anticholinergic activity.
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 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 31.78
Molecular weight 296.13
XLogP 4.32
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 CN1CCC(C1)CN1c2ccccc2Sc2c1cccc2
Isomeric SMILES CN1CCC(C1)CN1c2ccccc2Sc2c1cccc2
InChI InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
InChI Key HTMIBDQKFHUPSX-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. FDA (0)
IUPAC Name Click here for help
10-[(1-methylpyrrolidin-3-yl)methyl]-10H-phenothiazine
International Nonproprietary Names Click here for help
INN number INN
879 methdilazine
Synonyms Click here for help
methdilazine hydrochloride | Tacaryl®
Database Links Click here for help
CAS Registry No. 1982-37-2
ChEMBL Ligand CHEMBL1200959
DrugBank Ligand DB00902
DrugCentral Ligand 1742
GtoPdb PubChem SID 178103805
PubChem CID 14677
Search Google for chemical match using the InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HTMIBDQKFHUPSX
Search PubMed clinical trials methdilazine
Search PubMed titles methdilazine
Search PubMed titles/abstracts methdilazine
UniChem Compound Search for chemical match using the InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-N
Wikipedia Methdilazine