EcoDrugPlus


Synonyms	Diflomotecan
Status
Molecule Category	Free-form
UNII	QKT1LC4J1P

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Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	LFQCJSBXBZRMTN-OAQYLSRUSA-N
Smiles	CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1
InChI	InChI=1S/C21H16F2N2O4/c1-2-21(28)7-18(26)29-9-12-13(21)5-17-19-11(8-25(17)20(12)27)3-10-4-14(22)15(23)6-16(10)24-19/h3-6,28H,2,7-9H2,1H3/t21-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H16F2N2O4
Molecular Weight	398.37
AlogP	2.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	81.42
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Mechanism of Action	Action	Reference
DNA topoisomerase I inhibitor	INHIBITOR	PubMed PubMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.4-8.4	-	-	-

Target Conservation


Protein: DNA topoisomerase I Description: DNA topoisomerase 1 Organism : Homo sapiens P11387 ENSG00000198900

Cross References

Resources	Reference
ChEBI	144046
ChEMBL	CHEMBL306280
DrugBank	DB16138
FDA SRS	QKT1LC4J1P
PubChem	219023
SureChEMBL	SCHEMBL1650167

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

DIFLOMOTECAN

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References