Details of the Drug

General Information of Drug (ID: DMFH15Z)

Drug Name

Bendamustine hydrochloride

Synonyms

Treanda (TN)

Indication

Disease Entry	ICD 11	Status	REF
leukaemia	2A60-2B33	Approved	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

394.7

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C16H22Cl3N3O2
IUPAC Name: 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid;hydrochloride
Canonical SMILES: CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
InChI: 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

Cross-matching ID

PubChem CID: 77082
CAS Number: 3543-75-7
TTD ID: D01CYA
INTEDE ID: DR0188
ACDINA ID: D00869

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Modulator	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 1A2 (CYP1A2)_{Main DME}	DEJGDUW	CP1A2_HUMAN	Substrate	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Baculoviral IAP repeat-containing protein 2 (BIRC2)	OTFXFREP	BIRC2_HUMAN	Gene/Protein Processing	[3]
Baculoviral IAP repeat-containing protein 3 (BIRC3)	OT3E95KB	BIRC3_HUMAN	Gene/Protein Processing	[4]
Beta-galactosidase (GLB1)	OTB0TKAG	BGAL_HUMAN	Gene/Protein Processing	[5]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[4]
Caspase-6 (CASP6)	OTXLD3EC	CASP6_HUMAN	Gene/Protein Processing	[4]
Caspase-7 (CASP7)	OTAPJ040	CASP7_HUMAN	Gene/Protein Processing	[4]
Caspase-8 (CASP8)	OTA8TVI8	CASP8_HUMAN	Gene/Protein Processing	[4]
Caspase-9 (CASP9)	OTD4RFFG	CASP9_HUMAN	Gene/Protein Processing	[4]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[4]
Death domain-associated protein 6 (DAXX)	OTX6O7PL	DAXX_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Mannitol	E00103	6251	Diluent; Flavoring agent; Lyophilization aid; Plasticizing agent; Tonicity agent
Acetdimethylamide	E00335	31374	Solvent
Monothioglycerol	E00144	7291	Antimicrobial preservative; Antioxidant
Polyethylene glycol 400	E00653	Not Available	Coating agent; Diluent; Ointment base; Plasticizing agent; Solvent; Suppository base; lubricant
Propylene glycol	E00040	1030	Antimicrobial preservative; Humectant; Plasticizing agent; Solvent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Bendamustine Hydrochloride 100mg/4ml solution	100mg/4ml	Solution	Intravenous
Bendamustine Hydrochloride 25mg/vial powder	25mg/vial	Powder	Intravenous
Bendamustine Hydrochloride 100mg/vial powder	100mg/vial	Powder	Intravenous
Bendamustine Hydrochloride 45mg/0.5ml solution	45mg/0.5ml	Solution	Intravenous
Bendamustine Hydrochloride 180mg/2ml solution	180mg/2ml	Solution	Intravenous

Jump to Detail Pharmaceutical Formulation Page of This Drug

References

1	2008 FDA drug approvals. Nat Rev Drug Discov. 2009 Feb;8(2):93-6.
2	Pharmacokinetic and pharmacodynamic profile of bendamustine and its metabolites. Cancer Chemother Pharmacol. 2015 Jun;75(6):1143-54.
3	Upon drug-induced apoptosis in lymphoma cells X-linked inhibitor of apoptosis (XIAP) translocates from the cytosol to the nucleus. Leuk Lymphoma. 2004 Jul;45(7):1429-36. doi: 10.1080/1042819042000198858.
4	Synergistic effects of chemotherapeutic drugs in lymphoma cells are associated with down-regulation of inhibitor of apoptosis proteins (IAPs), prostate-apoptosis-response-gene 4 (Par-4), death-associated protein (Daxx) and with enforced caspase activation. Biochem Pharmacol. 2003 Sep 1;66(5):711-24. doi: 10.1016/s0006-2952(03)00410-6.
5	Chronic senescent human mesenchymal stem cells as possible contributor to the wound healing disorder after exposure to the alkylating agent sulfur mustard. Arch Toxicol. 2021 Feb;95(2):727-747. doi: 10.1007/s00204-020-02946-5. Epub 2021 Jan 25.