Common name
N-isopropylquinolin-8-amine
IUPAC name
N-isopropylquinolin-8-amine
SMILES
C(C)(C)Nc1c2ncccc2ccc1
Common name
N-isopropylquinolin-8-amine
IUPAC name
N-isopropylquinolin-8-amine
SMILES
C(C)(C)Nc1c2ncccc2ccc1
INCHI
InChI=1S/C12H14N2/c1-9(2)14-11-7-3-5-10-6-4-8-13-12(10)11/h3-9,14H,1-2H3
FORMULA
C12H14N2
Common name
N-isopropylquinolin-8-amine
IUPAC name
N-isopropylquinolin-8-amine
Molecular weight
186.253
clogP
2.632
clogS
-3.668
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
24.92
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00937 | Primaquine |
|
Antimalarials; Antiprotozoal Agents; Antiparasitic Products, Insecticides and Repellents; Aminoquinolines; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of malaria. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mib_ligand_1_3.mol2 | 4mib | 0.767857 | -7.18 | c1cccc2c1ncc(c2)N1CCCC1 | 15 |
| 4yrr_ligand.mol2 | 4yrr | 0.763636 | -6.95 | O=C(C)Nc1cc2c(nc1)cccc2 | 15 |
| 4mib_ligand_2_12.mol2 | 4mib | 0.754386 | -7.40 | c1cccc2c1ncc(c2)N1CC[C@@H](C1)C | 16 |
| 4gg5_ligand_1_0.mol2 | 4gg5 | 0.736842 | -7.58 | c1(cc2c(nc1)cccc2)N1CC[NH+](CC1)C | 17 |
| 4yrs_ligand.mol2 | 4yrs | 0.704918 | -6.95 | n1c2ccccc2cc(c1)NC(=O)CC | 16 |
| 4tkf_ligand_1_2.mol2 | 4tkf | 0.686275 | -7.13 | C(=O)Nc1c2ncccc2ccc1 | 13 |
| 4k4f_ligand_1_3.mol2 | 4k4f | 0.686275 | -6.96 | c1(cccc2c1nccc2)NC=O | 13 |
| 4gg5_ligand_3_3.mol2 | 4gg5 | 0.666667 | -7.65 | N(c1c2cc(cnc2ccc1)N1CC[NH+](CC1)C)C | 19 |
| 4gg5_ligand_2_1.mol2 | 4gg5 | 0.666667 | -7.54 | Nc1c2cc(cnc2ccc1)N1CC[NH+](CC1)C | 18 |
| 4deg_ligand_2_3.mol2 | 4deg | 0.660377 | -6.95 | CNc1ccnc2cccnc12 | 12 |
215 ,
22
