Common name
N,2-dimethyl-N-(3-pyridyl)propanamide
IUPAC name
N,2-dimethyl-N-(3-pyridyl)propanamide
SMILES
O=C(N(C)c1cccnc1)C(C)C
Common name
N,2-dimethyl-N-(3-pyridyl)propanamide
IUPAC name
N,2-dimethyl-N-(3-pyridyl)propanamide
SMILES
O=C(N(C)c1cccnc1)C(C)C
INCHI
InChI=1S/C10H14N2O/c1-8(2)10(13)12(3)9-5-4-6-11-7-9/h4-8H,1-3H3
FORMULA
C10H14N2O
Common name
N,2-dimethyl-N-(3-pyridyl)propanamide
IUPAC name
N,2-dimethyl-N-(3-pyridyl)propanamide
Molecular weight
178.231
clogP
1.276
clogS
-1.913
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
33.2
Number of Rings
1
Rotatable Bond
3
| 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 |
|---|---|---|---|---|---|
| 5ais_ligand_3_16.mol2 | 5ais | 1 | -6.52 | C(=O)(Nc1cccnc1)CC | 11 |
| 5ais_ligand_4_10.mol2 | 5ais | 0.913793 | -6.60 | C(=O)(Nc1cccnc1)CCC | 12 |
| 4yrs_ligand.mol2 | 4yrs | 0.868852 | -6.95 | n1c2ccccc2cc(c1)NC(=O)CC | 16 |
| 5ais_ligand_2_12.mol2 | 5ais | 0.867925 | -6.44 | C(=O)(Nc1cccnc1)C | 10 |
| 4yrr_ligand.mol2 | 4yrr | 0.754098 | -6.95 | O=C(C)Nc1cc2c(nc1)cccc2 | 15 |
| 4n9d_ligand_1_5.mol2 | 4n9d | 0.716981 | -6.52 | C(=O)Nc1cccnc1 | 9 |
| 4n9e_ligand_1_4.mol2 | 4n9e | 0.716981 | -6.44 | C(=O)Nc1cccnc1 | 9 |
| 4n6z_ligand_1_1.mol2 | 4n6z | 0.716981 | -6.30 | c1(cnccc1)NC=O | 9 |
| 5dwr_ligand_1_0.mol2 | 5dwr | 0.716981 | -6.25 | c1(cnccc1)NC=O | 9 |
100 ,
11
