Common name
4-methylpiperazine-2,6-dione
IUPAC name
4-methylpiperazine-2,6-dione
SMILES
CN1CC(=O)NC(=O)C1
Common name
4-methylpiperazine-2,6-dione
IUPAC name
4-methylpiperazine-2,6-dione
SMILES
CN1CC(=O)NC(=O)C1
INCHI
InChI=1S/C5H8N2O2/c1-7-2-4(8)6-5(9)3-7/h2-3H2,1H3,(H,6,8,9)
FORMULA
C5H8N2O2
Common name
4-methylpiperazine-2,6-dione
IUPAC name
4-methylpiperazine-2,6-dione
Molecular weight
128.129
clogP
-0.072
clogS
-0.503
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
49.41
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00262 | Dexrazoxane |
|
Antineoplastic Agents; Cardiotonic Agents; Chelating Agents; Cardiovascular Agents; Topoisomerase II Inhibitors; Detoxifying Agents for Antineoplastic Treatment; | For reducing the incidence and severity of cardiomyopathy associated with doxorubicin administration in women with metastatic breast cancer who have received a cumulative doxorubicin hydrochloride dose of 300 mg/m^2 and would benefit from continued doxorubicin therapy. Also approved for the treatment of extravasation from intravenous anthracyclines. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cic_ligand_1_11.mol2 | 3cic | 0.92 | -5.94 | C1C(=O)N(CC[NH2+]1)C | 8 |
| 1s64_ligand_1_0.mol2 | 1s64 | 0.92 | -5.25 | [N@@H+]1(CCNC(=O)C1)C | 8 |
| 4otf_ligand_frag_5.mol2 | 4otf | 0.92 | -5.13 | C1C(=O)N(CC[N@H+]1C)C | 9 |
| 1s63_ligand_1_0.mol2 | 1s63 | 0.92 | -5.06 | C[N@H+]1CCNC(=O)C1 | 8 |
| 3cic_ligand_frag_11.mol2 | 3cic | 0.88 | -5.82 | C1C(=O)NCC[NH2+]1 | 7 |
| 1s64_ligand_frag_0.mol2 | 1s64 | 0.88 | -5.21 | [NH2+]1CCNC(=O)C1 | 7 |
| 1s63_ligand_frag_0.mol2 | 1s63 | 0.88 | -5.02 | [NH2+]1CCNC(=O)C1 | 7 |
690 ,
70
