General Information of Drug (ID: DMCP1G9)

Drug Name
Chelerythrine
Synonyms broussonpapyrine; cheleritrine; chelerythrine hydroxide; toddalin
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 348.4
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H18NO4+
IUPAC Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Canonical SMILES
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
InChI
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
InChIKey
LLEJIEBFSOEYIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2703
ChEBI ID
CHEBI:78373
CAS Number
34316-15-9
TTD ID
D0T9ZL
VARIDT ID
DR00988

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fungal Protein kinase A (Fung ypkA) TTYVI76 Q56921_YEREN Inhibitor [2]
P2X purinoceptor 7 (P2RX7) TT473XN P2RX7_HUMAN Modulator (allosteric modulator) [1]
PKC-epsilon messenger RNA (PRKCE mRNA) TT57MT2 KPCE_HUMAN Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [3]
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
P2X purinoceptor 7 (P2RX7) DTT P2RX7 1.11E-06 0.37 0.49
Multidrug resistance-associated protein 2 (ABCC2) DTP MRP2 7.16E-01 -1.28E-02 -6.06E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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