Common name
quinoline-2-carboxamide
IUPAC name
quinoline-2-carboxamide
SMILES
O=C(N)c1nc2c(cc1)cccc2
Common name
quinoline-2-carboxamide
IUPAC name
quinoline-2-carboxamide
SMILES
O=C(N)c1nc2c(cc1)cccc2
INCHI
InChI=1S/C10H8N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H2,11,13)
FORMULA
C10H8N2O
Common name
quinoline-2-carboxamide
IUPAC name
quinoline-2-carboxamide
Molecular weight
172.183
clogP
1.578
clogS
-2.377
Frequency
0.0003
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
55.98
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01076 | Saquinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP3A Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of HIV-1 with advanced immunodeficiency together with antiretroviral nucleoside analogues. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyx_ligand_1_0.mol2 | 3cyx | 1 | -6.56 | n1c(ccc2ccccc12)C(=O)N | 13 |
| 3d1y_ligand_1_0.mol2 | 3d1y | 1 | -6.56 | n1c(ccc2ccccc12)C(=O)N | 13 |
| 2nnk_ligand_1_0.mol2 | 2nnk | 1 | -6.53 | n1c(ccc2ccccc12)C(=O)N | 13 |
| 2nnp_ligand_1_0.mol2 | 2nnp | 1 | -6.52 | O=C(N)c1nc2c(cc1)cccc2 | 13 |
| 3d1x_ligand_1_0.mol2 | 3d1x | 1 | -6.43 | O=C(N)c1nc2c(cc1)cccc2 | 13 |
| 1jld_ligand_1_0.mol2 | 1jld | 1 | -6.42 | n1c(ccc2c1cccc2)C(=O)N | 13 |
| 1ida_ligand_1_3.mol2 | 1ida | 1 | -6.38 | C(=O)(N)c1nc2c(cc1)cccc2 | 13 |
| 2fgv_ligand_1_0.mol2 | 2fgv | 1 | -6.38 | n1c(ccc2ccccc12)C(=O)N | 13 |
| 3el4_ligand_1_0.mol2 | 3el4 | 1 | -6.34 | C(=O)(N)c1nc2c(cc1)cccc2 | 13 |
100 ,
11
