EcoDrugPlus


Synonyms	4'-epi-adriamycin Ellence Epiadriamycin Epidoxorubicin Epirubicin Farmorubicin NSC-256942
Status
Molecule Category	Free-form
ATC	L01DB03
UNII	3Z8479ZZ5X
EPA CompTox	DTXSID0022987


InChI Key	AOJJSUZBOXZQNB-VTZDEGQISA-N
Smiles	COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChI	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H29NO11
Molecular Weight	543.53
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	206.07
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	39.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	-	750	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus	-	750	-	-	-
Homo sapiens	-	20-960	-	-	-

Resources	Reference
ChEBI	47898
ChEMBL	CHEMBL417
DrugBank	DB00445
DrugCentral	1030
FDA SRS	3Z8479ZZ5X
Human Metabolome Database	HMDB0014588
KEGG	C11230
PharmGKB	PA449476
PubChem	41867
SureChEMBL	SCHEMBL8582
ZINC	ZINC000003938704

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

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