Common name
aziridine
IUPAC name
aziridine
SMILES
N1CC1
Common name
aziridine
IUPAC name
aziridine
SMILES
N1CC1
INCHI
InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
FORMULA
C2H5N
Common name
aziridine
IUPAC name
aziridine
Molecular weight
43.068
clogP
1.982
clogS
-0.243
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
21.94
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01313 | Thiotepa |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Ethylene Imines; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; | ThioTEPA is used a as conditioning treatment prior to allogeneic or autologous haematopoietic progenitor cell transplantation (HPCT) in haematological diseases in adult and paediatric patients. Also, when high dose chemotherapy with HPCT support it is appropriate for the treatment of solid tumours in adult and paediatric patients. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bgk_ligand_2_5.mol2 | 4bgk | 0.666667 | -6.10 | [N+](C)(C)(C)CC | 6 |
| 4bhf_ligand_1_0.mol2 | 4bhf | 0.666667 | -6.10 | [N+](C)(C)(C)CC | 6 |
| 1uv6_ligand_2_0.mol2 | 1uv6 | 0.666667 | -6.07 | CC[N+](C)(C)C | 6 |
| 4c5w_ligand_2_1.mol2 | 4c5w | 0.666667 | -6.03 | CC[N+](C)(C)C | 6 |
| 4bgm_ligand_3_6.mol2 | 4bgm | 0.666667 | -6.00 | [N+](C)(C)(CC)C | 6 |
| 3feg_ligand_3_74.mol2 | 3feg | 0.666667 | -5.96 | CC[N+](C)(C)C | 6 |
| 2ha0_ligand_2_0.mol2 | 2ha0 | 0.666667 | -5.89 | C([N+](C)(C)C)C | 6 |
577 ,
58
