Common name
4-methylpiperazine-1-carboxylic acid
IUPAC name
4-methylpiperazine-1-carboxylic acid
SMILES
O=C(O)N1CCN(CC1)C
Common name
4-methylpiperazine-1-carboxylic acid
IUPAC name
4-methylpiperazine-1-carboxylic acid
SMILES
O=C(O)N1CCN(CC1)C
INCHI
InChI=1S/C6H12N2O2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)
FORMULA
C6H12N2O2
Common name
4-methylpiperazine-1-carboxylic acid
IUPAC name
4-methylpiperazine-1-carboxylic acid
Molecular weight
144.172
clogP
-0.715
clogS
0.601
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
43.78
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00282 | Eszopiclone |
|
Hypnotics and Sedatives; Nervous System; Psycholeptics; Benzodiazepine Related Drugs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of insomnia. |
| FDBD01044 | Zopiclone |
|
Hypnotics and Sedatives; Nervous System; Psycholeptics; Benzodiazepine Related Drugs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the short-term treatment of insomnia. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkg_ligand_frag_1.mol2 | 4tkg | 0.72 | -6.30 | C(=O)N1CCN(CC1)C=O | 10 |
| 1w7g_ligand_2_40.mol2 | 1w7g | 0.72 | -6.14 | CC[NH+]1CCN(C=O)CC1 | 10 |
| 4qtb_ligand_frag_5.mol2 | 4qtb | 0.72 | -5.93 | C(=O)N1CC[NH2+]CC1 | 8 |
| 4qta_ligand_frag_5.mol2 | 4qta | 0.72 | -5.91 | C(=O)N1CC[NH2+]CC1 | 8 |
| 4qyy_ligand_frag_0.mol2 | 4qyy | 0.72 | -5.91 | N1(CC[NH2+]CC1)C=O | 8 |
| 4hbp_ligand_frag_0.mol2 | 4hbp | 0.72 | -5.88 | C(=O)N1CC[NH2+]CC1 | 8 |
105 ,
11
