Common name
1-methyl-4-(2-pyridyl)piperazine
IUPAC name
1-methyl-4-(2-pyridyl)piperazine
SMILES
N1(CCN(CC1)C)c2ncccc2
Common name
1-methyl-4-(2-pyridyl)piperazine
IUPAC name
1-methyl-4-(2-pyridyl)piperazine
SMILES
N1(CCN(CC1)C)c2ncccc2
INCHI
InChI=1S/C10H15N3/c1-12-6-8-13(9-7-12)10-4-2-3-5-11-10/h2-5H,6-9H2,1H3
FORMULA
C10H15N3
Common name
1-methyl-4-(2-pyridyl)piperazine
IUPAC name
1-methyl-4-(2-pyridyl)piperazine
Molecular weight
177.246
clogP
1.027
clogS
-1.586
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
19.37
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01645 | Netupitant |
|
Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Netupitant is an antiemitic drug approved by the FDA in October 2014 for use in combination with palonosetron for the prevention of acute and delayed vomiting and nausea associated with cancer chemotherapy including highly emetogenic chemotherapy. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4y2q_ligand_1_1.mol2 | 4y2q | 1 | -7.18 | c1ccc(nc1)N1CC[NH2+]CC1 | 12 |
| 4bfz_ligand_2_20.mol2 | 4bfz | 1 | -6.66 | [NH+]1(CCN(CC1)c1ncccc1)C | 13 |
| 4bfy_ligand_2_11.mol2 | 4bfy | 1 | -6.65 | C[NH+]1CCN(c2ccccn2)CC1 | 13 |
| 4bfz_ligand_1_6.mol2 | 4bfz | 1 | -6.55 | [NH2+]1CCN(CC1)c1ncccc1 | 12 |
| 4bfy_ligand_1_5.mol2 | 4bfy | 1 | -6.54 | c1ccc(nc1)N1CC[NH2+]CC1 | 12 |
| 2ynd_ligand_1_1.mol2 | 2ynd | 1 | -6.47 | C1CN(CC[NH2+]1)c1ccccn1 | 12 |
| 4x3r_ligand_1_1.mol2 | 4x3r | 1 | -5.92 | c1(ccccn1)N1CC[NH2+]CC1 | 12 |
147 ,
15
