EcoDrugPlus


Trade Names	ALKERAN MELPHALAN
Synonyms	Aikeran Alanine nitrogen mustard Alkeran CB 3025 CB-3025 L-pam L-phenylalanine mustard L-sarcolysin Melfalan Melphalan NCI-C04853 NSC-241286 NSC-8806 Phenylalanine mustard SK 15673
Status
Molecule Category	Free-form
ATC	L01AA03
UNII	Q41OR9510P
EPA CompTox	DTXSID6020804


InChI Key	SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Smiles	N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChI	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

Property Name	Value
Molecular Formula	C13H18Cl2N2O2
Molecular Weight	305.21
AlogP	1.93
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	66.56
Molecular species	ZWITTERION
Aromatic Rings	1.0
Heavy Atoms	19.0

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	DailyMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	300-810	-	-	17.3-85.1
Mus musculus	-	220-980.5	-	-	99-99.9

Resources	Reference
ChEBI	28876
ChEMBL	CHEMBL852
DrugBank	DB01042
DrugCentral	1678
FDA SRS	Q41OR9510P
Human Metabolome Database	HMDB0015176
Guide to Pharmacology	7620
KEGG	C07122
PubChem	460612
SureChEMBL	SCHEMBL5872
ZINC	ZINC000000001673

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

MELPHALAN

Structure

Physicochemical Descriptors

Pharmacology

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