Bendamustine hydrochloride monohydrateProduct ingredient for Bendamustine
- Name
- Bendamustine hydrochloride monohydrate
- Drug Entry
- Bendamustine
Bendamustine is a nitrogen mustard drug indicated for use in the treatment of chronic lymphocytic leukemia (CLL) and indolent B-cell non-Hodgkin lymphoma (NHL) that has progressed during or within six months of treatment with rituximab or a rituximab-containing regimen. Bendamustine is a bifunctional mechlorethamine derivative capable of forming electrophilic alkyl groups that covalently bond to other molecules. Through this function as an alkylating agent, bendamustine causes intra- and inter-strand crosslinks between DNA bases resulting in cell death. It is active against both active and quiescent cells, although the exact mechanism of action is unknown.
- Accession Number
- DBSALT003087
- Structure
Structure for Bendamustine hydrochloride monohydrate (DBSALT003087)
- Synonyms
- Not Available
- UNII
- X15906D285
- CAS Number
- 1374784-02-7
- Weight
- Average: 412.74
Monoisotopic: 411.0883247 - Chemical Formula
- C16H24Cl3N3O3
- InChI Key
- TWBJYCLUHINEDN-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H21Cl2N3O2.ClH.H2O/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);1H;1H2
- IUPAC Name
- 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid hydrate hydrochloride
- SMILES
- O.Cl.CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
- External Links
- ChemSpider
- 32701457
- Predicted Properties
Property Value Source Water Solubility 0.0618 mg/mL ALOGPS logP 3.07 ALOGPS logP 1.8 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.36 Chemaxon pKa (Strongest Basic) 6.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.36 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 92.92 m3·mol-1 Chemaxon Polarizability 38.23 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon