EcoDrugPlus


Trade Names	BENDAMUSTINE
Synonyms	Bendamustine
Status
Molecule Category	Free-form
ATC	L01AA09
UNII	9266D9P3PQ
EPA CompTox	DTXSID2046888


InChI Key	YTKUWDBFDASYHO-UHFFFAOYSA-N
Smiles	Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
InChI	InChI=1S/C16H21Cl2N3O2/c1-20-14-6-5-12(21(9-7-17)10-8-18)11-13(14)19-15(20)3-2-4-16(22)23/h5-6,11H,2-4,7-10H2,1H3,(H,22,23)

Property Name	Value
Molecular Formula	C16H21Cl2N3O2
Molecular Weight	358.27
AlogP	3.26
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	58.36
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	48.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	48.8

Resources	Reference
ChEBI	135515
ChEMBL	CHEMBL487253
DrugBank	DB06769
DrugCentral	302
FDA SRS	9266D9P3PQ
Guide to Pharmacology	7478
PubChem	65628
SureChEMBL	SCHEMBL26319
ZINC	ZINC000004214955

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

BENDAMUSTINE

Structure

Physicochemical Descriptors

Pharmacology

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