fananserin   Click here for help

GtoPdb Ligand ID: 5434

Synonyms: RP 62203 | RP-62203 | RP62203
Compound class: Synthetic organic

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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 0
Rotatable bonds 5
Topological polar surface area 52.24
Molecular weight 425.16
XLogP 4.95
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 Fc1ccc(cc1)N1CCN(CC1)CCCN1c2cccc3c2c(S1(=O)=O)ccc3
Isomeric SMILES Fc1ccc(cc1)N1CCN(CC1)CCCN1c2cccc3c2c(S1(=O)=O)ccc3
InChI InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2
InChI Key VGIGHGMPMUCLIQ-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
3-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2$l^{6}-thia-3-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione
International Nonproprietary Names Click here for help
INN number INN
7077 fananserin
Synonyms Click here for help
RP 62203 | RP-62203 | RP62203
Database Links Click here for help
CAS Registry No. 127625-29-0
ChEMBL Ligand CHEMBL83894
GtoPdb PubChem SID 178102086
PubChem CID 60785
Search Google for chemical match using the InChIKey VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VGIGHGMPMUCLIQ
Search PubMed clinical trials fananserin
Search PubMed titles fananserin
Search PubMed titles/abstracts fananserin
UniChem Compound Search for chemical match using the InChIKey VGIGHGMPMUCLIQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Wikipedia Fananserin

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MedChemExpress
Fananserin (links to external site)
Cat. No. HY-103104