Details of the Drug

General Information of Drug (ID: DMV6UJ5)

Drug Name
Infractopicrin
Synonyms Infractopicrin
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 296.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 0
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C17H13ClN2O
IUPAC Name
1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one;chloride
Canonical SMILES
C1CC2=CC(=O)N3C4=CC=CC=C4C5=C3C2=[N+](C1)C=C5.[Cl-]
InChI
InChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2,5-7,9-10H,3-4,8H2;1H/q+1;/p-1
InChIKey
ANXYOVQDHIBQTM-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
46228995
TTD ID
D0XN8A

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Acetylcholinesterase inhibitors from the toadstool Cortinarius infractus. Bioorg Med Chem. 2010 Mar 15;18(6):2173-2177.