IUPAC name
4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
SMILES
CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
Compound class
Antineoplastic Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues;
Therapeutic area
Bendamustine is indicated for treatment of chronic lymphocytic leukemia (CLL).
Common name
Bendamustine
IUPAC name
4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
SMILES
CN1C(CCCC(O)=O)=NC2=CC(=CC=C12)N(CCCl)CCCl
INCHI
InChI=1S/C16H21Cl2N3O2/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)
FORMULA
C16H21Cl2N3O2
Common name
Bendamustine
IUPAC name
4-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}butanoic acid
Molecular weight
358.263
clogP
3.333
clogS
-4.749
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
58.36
Number of Rings
2
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00640 | 2-chloroethanamine |
|
C(N)CCl | 0.0031 |
| FDBF00646 | 2-chloro-N-methyl-ethanamine |
|
C(NC)CCl | 0.0031 |
| FDBF01443 | 1-methylbenzimidazole |
|
n1(cnc2c1cccc2)C | 0.0021 |
| FDBF03569 | N,N,1-trimethylbenzimidazol-5-amine |
|
n1(c2c(nc1)cc(cc2)N(C)C)C | 0.0003 |
| FDBF03573 | N,N,1,2-tetramethylbenzimidazol-5-amine |
|
n1(c2c(nc1C)cc(cc2)N(C)C)C | 0.0003 |
| FDBF03574 | 2-ethyl-N,1-dimethyl-benzimidazol-5-amine |
|
n1(c2c(nc1CC)cc(cc2)NC)C | 0.0003 |
| FDBF03576 | N-(2-chloroethyl)-N,1-dimethyl-benzimidazol-5-amine |
|
ClCCN(c1cc2c(n(cn2)C)cc1)C | 0.0003 |
| FDBF03577 | 2-ethyl-N,N,1-trimethyl-benzimidazol-5-amine |
|
n1(c2c(nc1CC)cc(cc2)N(C)C)C | 0.0003 |
| FDBF03578 | N-(2-chloroethyl)-N,1,2-trimethyl-benzimidazol-5-amine |
|
ClCCN(c1cc2c(n(c(n2)C)C)cc1)C | 0.0003 |
23 ,
3
