Common name
1-(2-chloroethyl)-3-methyl-urea
IUPAC name
1-(2-chloroethyl)-3-methyl-urea
SMILES
ClCCNC(=O)NC
Common name
1-(2-chloroethyl)-3-methyl-urea
IUPAC name
1-(2-chloroethyl)-3-methyl-urea
SMILES
ClCCNC(=O)NC
INCHI
InChI=1S/C4H9ClN2O/c1-6-4(8)7-3-2-5/h2-3H2,1H3,(H2,6,7,8)
FORMULA
C4H9ClN2O
Common name
1-(2-chloroethyl)-3-methyl-urea
IUPAC name
1-(2-chloroethyl)-3-methyl-urea
Molecular weight
136.580
clogP
-0.003
clogS
-1.714
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
41.13
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00150 | Carmustine |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Antineoplastic and Immunomodulating Agents; Nitrosoureas; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the treatment of brain tumors, multiple myeloma, Hodgkin's disease and Non-Hodgkin's lymphomas. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gde_ligand_2_45.mol2 | 2gde | 0.681818 | -5.15 | N(C=O)CCCl | 6 |
| 2yix_ligand_2_0.mol2 | 2yix | 0.636364 | -6.28 | CCNC(=O)NC | 7 |
| 4x6n_ligand_3_40.mol2 | 4x6n | 0.636364 | -5.80 | C(=O)(NCC)NC | 7 |
131 ,
14
