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 |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00047 | propionic acid |
|
CCC(=O)O | 0.0395 |
| FDBF00049 | N-methylaniline |
|
CNc1ccccc1 | 0.0076 |
| FDBF00141 | ethylbenzene |
|
c1(ccccc1)CC | 0.0371 |
| FDBF00640 | 2-chloroethanamine |
|
C(N)CCl | 0.0031 |
| FDBF00641 | 4-methylaniline |
|
Cc1ccc(cc1)N | 0.0024 |
| FDBF00646 | 2-chloro-N-methyl-ethanamine |
|
C(NC)CCl | 0.0031 |
| FDBF00648 | 4-ethyl-N-methyl-aniline |
|
CNc1ccc(cc1)CC | 0.0003 |
| FDBF00650 | N-(2-chloroethyl)-N-methyl-aniline |
|
C(N(C)c1ccccc1)CCl | 0.0007 |
