Details of the Drug

General Information of Drug (ID: DMN802V)

Drug Name
ROSETTACIN
Synonyms ROSETTACIN; SCHEMBL4374000; CHEMBL110203; ZINC26972929
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 (mw) 284.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H12N2O
IUPAC Name
3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
Canonical SMILES
C1C2=CC3=CC=CC=C3N=C2C4=CC5=CC=CC=C5C(=O)N41
InChI
InChI=1S/C19H12N2O/c22-19-15-7-3-1-5-12(15)10-17-18-14(11-21(17)19)9-13-6-2-4-8-16(13)20-18/h1-10H,11H2
InChIKey
JORFMKUBMHCFKA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24813913
TTD ID
D01JEX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_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
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological evaluation of 14-(aminoalkyl-aminomethyl)aromathecins as topoisomerase I inhibitors: investigating the hypothesis of share... Bioorg Med Chem. 2009 Oct 15;17(20):7145-55.