Metabolite γ-hydroxybendamustine (Bendamustine metabolite M3)
- Name
- γ-hydroxybendamustine (Bendamustine metabolite M3)
- Description
- This bendamustine metabolite is approximately equivalent to or slightly less toxic than the parental compound BM, which suggests that this agent may have therapeutic potential.
- Structure
Structure for γ-hydroxybendamustine (Bendamustine metabolite M3)
- Synonyms
- Not Available
- UNII
- D5NNC1X8FP
- CAS number
- Not Available
- Weight
- Average: 374.26
Monoisotopic: 373.0959969 - Chemical Formula
- C16H21Cl2N3O3
- InChI Key
- GPYWLSZJZNELNN-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H21Cl2N3O3/c1-20-13-3-2-11(21(8-6-17)9-7-18)10-12(13)19-16(20)14(22)4-5-15(23)24/h2-3,10,14,22H,4-9H2,1H3,(H,23,24)
- IUPAC Name
- 4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}-4-hydroxybutanoic acid
- SMILES
- CN1C(=NC2=C1C=CC(=C2)N(CCCl)CCCl)C(O)CCC(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.33537 predictedDeepCCS 1.0 (2019) [M+H]+ 181.69337 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.78651 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083634
- Predicted Properties
Property Value Source Water Solubility 0.238 mg/mL ALOGPS logP 1.94 ALOGPS logP 1 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 4.21 Chemaxon pKa (Strongest Basic) 5.97 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 94.41 m3·mol-1 Chemaxon Polarizability 38.49 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