Details of the Drug

General Information of Drug (ID: DMMZ9DY)

Drug Name
BN-80245
Synonyms DU-1441; DU-1442
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 362.4
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H18N2O4
IUPAC Name
20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
Canonical SMILES
CCC1(CC(=O)OCC2=C1C=C3C4=NC5=CC=CC=C5C=C4CN3C2=O)O
InChI
InChI=1S/C21H18N2O4/c1-2-21(26)9-18(24)27-11-14-15(21)8-17-19-13(10-23(17)20(14)25)7-12-5-3-4-6-16(12)22-19/h3-8,26H,2,9-11H2,1H3
InChIKey
PAEZRCINULFAGO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9863779
CAS Number
186668-40-6
TTD ID
D0J7AI

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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800011416)
2 BN 80245: An E-ring modified camptothecin with potent antiproliferative and topoisomerase I inhibitory activities. Bioorganic & Medicinal Chemistry Letters Volume 7, Issue 17, 9 September 1997, Pages2235-2238.