roflumilast   Click here for help

GtoPdb Ligand ID: 6962

Synonyms: ARQ-151/Zoryve® (roflumilast cream) | BY-217 | BYK-20869 | Daliresp® | Daxas®
Approved drug PDB Ligand Immunopharmacology Ligand
roflumilast is an approved drug (EMA (2010), FDA (2011))
Compound class: Synthetic organic
Comment: Roflumilast is a phosphodiesterase-4 inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 60.45
Molecular weight 402.03
XLogP 4
No. Lipinski's rules broken 0
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Canonical SMILES FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F
Isomeric SMILES FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F
InChI InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA (2010), FDA (2011))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
7598 roflumilast
Synonyms Click here for help
ARQ-151/Zoryve® (roflumilast cream) | BY-217 | BYK-20869 | Daliresp® | Daxas®
Database Links Click here for help
CAS Registry No. 162401-32-3
ChEMBL Ligand CHEMBL193240
DrugBank Ligand DB01656
DrugCentral Ligand 3531
GtoPdb PubChem SID 178103543
PubChem CID 449193
Search Google for chemical match using the InChIKey MNDBXUUTURYVHR-UHFFFAOYSA-N
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SynPHARM 79214 (in complex with phosphodiesterase 4B)
UniChem Compound Search for chemical match using the InChIKey MNDBXUUTURYVHR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MNDBXUUTURYVHR-UHFFFAOYSA-N
Wikipedia Roflumilast

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Roflumilast (links to external site)
Cat. No. 6641