IUPAC name
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
SMILES
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl
Compound class
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues;
Therapeutic area
For treatment of chronic lymphatic (lymphocytic) leukemia, childhood minimal-change nephrotic syndrome, and malignant lymphomas including lymphosarcoma, giant follicular lymphoma, Hodgkin's disease, non-Hodgkin's lymphomas, and Waldenström's Macroglobulinemia.
Common name
Chlorambucil
IUPAC name
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
SMILES
OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl
INCHI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
FORMULA
C14H19Cl2NO2
Common name
Chlorambucil
IUPAC name
4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid
Molecular weight
304.212
clogP
3.749
clogS
-4.555
HBond Acceptor
3
HBond Donor
1
Total Polar Surface Area
40.54
Number of Rings
1
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00046 | aniline |
|
Nc1ccccc1 | 0.0247 |
| FDBF00061 | butyric acid |
|
CCCC(=O)O | 0.0131 |
| FDBF00642 | N,N-dimethylaniline |
|
CN(C)c1ccccc1 | 0.0045 |
| FDBF00643 | N-(2-chloroethyl)aniline |
|
C(Nc1ccccc1)CCl | 0.0007 |
| FDBF00644 | 4-ethylaniline |
|
C(C)c1ccc(cc1)N | 0.0007 |
| FDBF00647 | N,N,4-trimethylaniline |
|
CN(C)c1ccc(cc1)C | 0.0014 |
| FDBF00649 | N-(2-chloroethyl)-4-methyl-aniline |
|
C(Nc1ccc(cc1)C)CCl | 0.0007 |
| FDBF00651 | 4-ethyl-N,N-dimethyl-aniline |
|
CN(C)c1ccc(cc1)CC | 0.0003 |
| FDBF00652 | N-(2-chloroethyl)-N,4-dimethyl-aniline |
|
C(N(C)c1ccc(cc1)C)CCl | 0.0007 |
