umifenovir   Click here for help

GtoPdb Ligand ID: 11089

Synonyms: AR-1I9514 | Arbidol®
PDB Ligand
Compound class: Synthetic organic
Comment: Umifenovir is an indole-based antiviral drug. It is a viral entry inhibitor [3] and also acts to modulate the host immune response (induces interferon-production, stimulates macrophages phagocytosis).
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 80
Molecular weight 476.08
XLogP 5.1
No. Lipinski's rules broken 1
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Canonical SMILES CCOC(=O)c1c(CSc2ccccc2)n(c2c1c(CN(C)C)c(O)c(c2)Br)C
Isomeric SMILES CCOC(=O)c1c(CSc2ccccc2)n(c2c1c(CN(C)C)c(O)c(c2)Br)C
InChI InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
International Nonproprietary Names Click here for help
INN number INN
9271 umifenovir
Synonyms Click here for help
AR-1I9514 | Arbidol®
Database Links Click here for help
BindingDB Ligand 83797
CAS Registry No. 131707-25-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL1214598
DrugBank Ligand DB13609
DrugCentral Ligand 4868
GtoPdb PubChem SID 434122150
PubChem CID 131411
RCSB PDB Ligand 75U
Search Google for chemical match using the InChIKey KCFYEAOKVJSACF-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey KCFYEAOKVJSACF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KCFYEAOKVJSACF-UHFFFAOYSA-N