Details of the Drug

General Information of Drug (ID: DMBQDA3)

Drug Name
Homocamptothecin
Synonyms
homocamptothecin; UNII-5B3LFU8GLM; 5B3LFU8GLM; E-Homocamptothecin; E-Homocamptothecine; (20R)-Homocamptothecin; E-Homocamptothecin, (R)-; CHEMBL74190; SCHEMBL5860320; PAEZRCINULFAGO-OAQYLSRUSA-N; ZINC840834; 3H,15H-Oxepino(3',4':6,7)indolizino(1,2-b)quinoline-3,15-dione, 5-ethyl-1,4,5,13-tetrahydro-5-hydroxy-, (5R)-; 3H,15H-Oxepino(3',4':6,7)indolizino(1,2-b)quinoline-3,15-dione, 5-ethyl-1,4,5,13-tetrahydro-5-hydroxy-, (R)-
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 362.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 1
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 5
Chemical Identifiers
Formula
C21H18N2O4
IUPAC Name
(20R)-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/t21-/m1/s1
InChIKey
PAEZRCINULFAGO-OAQYLSRUSA-N
Cross-matching ID
PubChem CID
10666346
CAS Number
186669-19-2
VARIDT ID
DR01570

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-2 (CASP2) OTUDYSPP CASP2_HUMAN Gene/Protein Processing [2]
Multidrug resistance-associated protein 1 (ABCC1) OTGUN89S MRP1_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ABCG2: determining its relevance in clinical drug resistance. Cancer Metastasis Rev. 2007 Mar;26(1):39-57.
2 Topoisomerase I and II inhibitors control caspase-2 pre-messenger RNA splicing in human cells. Mol Cancer Res. 2004 Jan;2(1):53-61.
3 Homocamptothecin-daunorubicin association overcomes multidrug-resistance in breast cancer MCF7 cells. Breast Cancer Res Treat. 2002 May;73(2):113-25. doi: 10.1023/a:1015244604336.