EXATECAN


Synonyms	DX-8951 Exatecan
Status
Molecule Category	UNKNOWN
UNII	OC71PP0F89
EPA CompTox	DTXSID60169061


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ZVYVPGLRVWUPMP-FYSMJZIKSA-N
Smiles	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3
InChI	InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C24H22FN3O4
Molecular Weight	435.46
AlogP	2.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	107.44
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	32.0

Bioactivity

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


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

Related Entries

Cross References

Resources	Reference
ChEBI	135709
ChEMBL	CHEMBL1614650
DrugBank	DB12185
DrugCentral	1120
FDA SRS	OC71PP0F89
PubChem	151115
SureChEMBL	SCHEMBL2512959
ZINC	ZINC000003800855

CONTENTS


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).