Details of the Drug

General Information of Drug (ID: DMQPI4V)

Drug Name
ELOMOTECAN HYDROCHLORIDE
Synonyms
BN-80927; R-1559; Elomotecan hydrochloride; (+)-9-Chloro-5(R)-ethyl-5-hydroxy-10-methyl-12-(4-methylpiperidin-1-ylmethyl)-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione hydrochloride
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 558.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C29H33Cl2N3O4
IUPAC Name
(20R)-6-chloro-20-ethyl-20-hydroxy-7-methyl-10-[(4-methylpiperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione;hydrochloride
Canonical SMILES
CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=C(C=C(C(=C5)Cl)C)C(=C4CN3C2=O)CN6CCC(CC6)C)O.Cl
InChI
InChI=1S/C29H32ClN3O4.ClH/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27;/h9-11,16,36H,4-8,12-15H2,1-3H3;1H/t29-;/m1./s1
InChIKey
OLYFGLXPXPABOP-XXIQNXCHSA-N
Cross-matching ID
PubChem CID
216300
CAS Number
220997-99-9
TTD ID
D0E1VV

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 Modulator [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 ClinicalTrials.gov (NCT01435096) BN80927 in Patients With Advanced Malignant Solid Tumors. U.S. National Institutes of Health.
2 The dual topoisomerase inhibitor, BN 80927, is highly potent against cell proliferation and tumor growth. Ann N Y Acad Sci. 2000;922:303-5.