EcoDrugPlus


Synonyms	Gimatecan
Status
Molecule Category	Free-form
UNII	7KKS9R192F
EPA CompTox	DTXSID0057702


InChI Key	UIVFUQKYVFCEKJ-OPTOVBNMSA-N
Smiles	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
InChI	InChI=1S/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1

Property Name	Value
Molecular Formula	C25H25N3O5
Molecular Weight	447.49
AlogP	3.23
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	103.01
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	15-70	-	-	90-100
Mus musculus	-	-	-	-	99-100

Resources	Reference
ChEMBL	CHEMBL113051
DrugBank	DB06721
FDA SRS	7KKS9R192F
PubChem	9577124
SureChEMBL	SCHEMBL130586
ZINC	ZINC000003993519

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GIMATECAN

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References