Details of the Active Pharmaceutical Ingredient (API)

General Information of API (ID: D00869)
Name
Bendamustine hydrochloride
Synonyms    Click to Show/Hide the Synonyms of This API
Bendamustine hydrochloride; 3543-75-7; Bendamustine HCl; Treanda; Ribomustin; Cytostasan; Bendamustin hydrochloride; SDX-105; IMET 3393; 4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride; Treakisym; SyB L-0501; 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid hydrochloride; Bendamustine (hydrochloride); Bendeka; UNII-981Y8SX18M; SDX 105; 3543-75-7 (HCl); 981Y8SX18M; Ribomustine; Levact; 4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo-[d]imidazol-2-yl)butanoic acid hydrochloride; 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride; NSC-138783; 97832-05-8; Treanda (TN); Bendit; CCRIS 1864; NSC 138783; Cytostosan; Innomustine; Symbenda; Benda; ZIMET 33/93; Ribomustin (TN); Bendamustine Hydrochloride Injection; Bendamustine Hydrochloride/; Inno-P08001; gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid [German]; SCHEMBL18843; MLS006010156; C16H22Cl3N3O2; CHEMBL1201734; SYBL-0501; DTXSID40188912; BCPP000348; BCP02107; HY-B0077; Tox21_500623; ABP000613; ANW-58063; MFCD01658758; MFCD16879055; NSC138783; s1212; AKOS015951203; AC-1619; ACN-040196; BCP9000390; Bendamustine hydrochloride (JAN/USAN); Bendamustine hydrochloride [USAN:JAN]; CCG-221927; CS-1771; LP00623; SB17462; 2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride; gamma(1-Methyl-5-bis(beta-chloraethyl)aminobenzimidazoyl-2)buttersaeurehydrochlorid; NCGC00261308-01; AK-94013; AS-15856; BP-25399; SMR004234484; AB0017997; Bendamustine HCL (SDX-105, Cytostasane); 2-Benzimidazolinebutryric acid, hydrochloride; AM20090666; B4033; FT-0650624; FT-0696296; SW219266-1; 2-Benzimidazolebutyric acid, monohydrochloride; D07085; WLN: T56 BN DNJ B1 C3VQ GN2G2G &GH; 543B757; Q27272066; Fmoc-(S)-3-Amino-3-(3-trifluoromethyl-phenyl)-propionicacid; 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid HCl; 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl monohydrochloride; 5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid hydrochloride; 5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazole-2-butyric Acid Hydrochloride; 1H-Benzimidazole-2-butanoic acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, monohydrochloride (9CI); 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, hydrochloride (1:1); 2-Benzimidazolebutyric acid, 5-(bis(2-chloroethyl)amino)-1-methyl-, monohydrochloride (8CI)
Clinical Status
Approved
PubChem CID
77082
Formula
C16H22Cl3N3O2
Canonical SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
InChI
1S/C16H21Cl2N3O2.ClH/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
InChIKey
ZHSKUOZOLHMKEA-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This API
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=77082"></iframe>
3D MOL is unavailable 2D MOL
Physicochemical Properties Molecular Weight 394.7 Topological Polar Surface Area 58.4
XlogP N.A. Complexity 380
Heavy Atom Count 24 Rotatable Bond Count 9
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Full List of Drug Formulations (DFMs) Containing This API
          Bendamustine Hydrochloride 100mg/4ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Propylene Glycol; Monothioglycerol; Polyethylene Glycol 400
                   Dosage Form Solution
                   Company Eagle Pharms
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Monothioglycerol DIG Info Pregnane X receptor (EC50 = 5000 nM) [1]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [2]
Polyethylene glycol 400 DIG Info Albendazole monooxygenase (IC50 = 10.77 mg.mL-1) [2]
          Bendamustine Hydrochloride 25mg/vial powder Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Propylene Glycol; N, N-Dimethylacetamide
                   Dosage Form Powder
                   Company Cephalon
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Acetdimethylamide DIG Info Lung cancer A-427 cells (IC50 = 11000 nM) [3]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [2]
          Bendamustine Hydrochloride 100mg/vial powder Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Propylene Glycol; N, N-Dimethylacetamide
                   Dosage Form Powder
                   Company Cephalon
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Acetdimethylamide DIG Info Lung cancer A-427 cells (IC50 = 11000 nM) [3]
Propylene glycol DIG Info Albendazole monooxygenase (Inhibition ratio < 20 %) [2]
          Bendamustine Hydrochloride 45mg/0.5ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Mannitol
                   Dosage Form Solution
                   Company Cephalon
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [4]
          Bendamustine Hydrochloride 180mg/2ml solution Click to Show/Hide the Full List of Formulation(s):          1 Formulation(s)
             Drug Formulation 1 DFM Info click to show the detail info of this DFM
                   All DIGs    Click to Show/Hide the Full List of DIGs in This DFM
Mannitol
                   Dosage Form Solution
                   Company Cephalon
                   DIG(s) with
                   Biological Activity
DIG Name DIG Info Representative Biological Activity of This DIG REF
Mannitol DIG Info Glycine receptor alpha-1 (EC50 = 12589.25 nM) [4]
References
1 Identification of clinically used drugs that activate pregnane X receptors. Drug Metab Dispos. 2011 Jan; 39(1):151-9.
2 Pharmaceutical excipients inhibit cytochrome P450 activity in cell free systems and after systemic administration. Eur J Pharm Biopharm. 2008 Sep;70(1):279-88.
3 1,3-Dialkyl-3-acyltriazenes, a novel class of antineoplastic alkylating agents. J Med Chem. 1990 Sep; 33(9):2579-83.
4 Pharmacological property optimization for allosteric ligands: A medicinal chemistry perspective. Bioorg Med Chem Lett. 2017 Jun 1; 27(11):2239-2258.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhang and Dr. Mou.