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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.