MECHLORETHAMINE HYDROCHLORIDE


Trade Names	MUSTARGEN VALCHLOR
Synonyms	Chlormethine hcl Chlormethine hydrochloride Chlormethini hydrochloridum Hn2 hydrochloride Mechlorethamine hcl Mechlorethamine hydrochloride Mustargen Mustine NSC-762 Nitrogen mustard Nitrogen mustard n-oxide hydrochloride Valchlor
Status
Molecule Category	Salt-form
UNII	L0MR697HHI
EPA CompTox	DTXSID8025757
Parent Compound:	MECHLORETHAMINE


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

Structure


InChI Key	QZIQJVCYUQZDIR-UHFFFAOYSA-N
Smiles	CN(CCCl)CCCl.Cl
InChI	InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H12Cl3N
Molecular Weight	192.52
AlogP	1.4
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	3.24
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Bioactivity

Mechanism of Action	Action	Reference
DNA inhibitor	INHIBITOR	FDA ISBN

Assay Description	Organism	Bioactivity
PubChem BioAssay. Increased HeLa cells with 2N DNA content-IC50. (Class of assay: confirmatory)	None	781.0 nM
PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmatory)	None	510.1 nM
PubChem BioAssay. Increased HeLa cells in S-phase-IC50. (Class of assay: confirmatory)	None	137.5 nM

Cross References

Resources	Reference
ChEBI	55368
ChEMBL	CHEMBL1201001
FDA SRS	L0MR697HHI
PubChem	5935
SureChEMBL	SCHEMBL3855

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).