Details of the Drug

General Information of Drug (ID: DMYIEOJ)

Drug Name
Petrosamine
Synonyms Petrosamine; CHEMBL557422; NSC622171; AC1L7G6O
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 458.7
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 0
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C21H17BrClN3O2
IUPAC Name
17-bromo-5,10,10-trimethyl-5,20-diaza-10-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9(21),13,15,17,19-octaene-8,12-dione;chloride
Canonical SMILES
CN1C=CC2=C3C4=C(C(=O)C2=C1)[N+](CC(=O)C4=C5C=CC(=CC5=N3)Br)(C)C.[Cl-]
InChI
InChI=1S/C21H17BrN3O2.ClH/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-5-4-11(22)8-15(13)23-19(12)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1
InChIKey
YWXZSQALRCVSLY-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
360199
TTD ID
D0M9JF

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 Petrosamine, a potent anticholinesterase pyridoacridine alkaloid from a Thai marine sponge Petrosia n. sp. Bioorg Med Chem. 2008 Jul 1;16(13):6560-7.