Common name
N-isopropyl-6-methoxy-quinolin-8-amine
IUPAC name
N-isopropyl-6-methoxy-quinolin-8-amine
SMILES
C(C)(C)Nc1c2ncccc2cc(c1)OC
Common name
N-isopropyl-6-methoxy-quinolin-8-amine
IUPAC name
N-isopropyl-6-methoxy-quinolin-8-amine
SMILES
C(C)(C)Nc1c2ncccc2cc(c1)OC
INCHI
InChI=1S/C13H16N2O/c1-9(2)15-12-8-11(16-3)7-10-5-4-6-14-13(10)12/h4-9,15H,1-3H3
FORMULA
C13H16N2O
Common name
N-isopropyl-6-methoxy-quinolin-8-amine
IUPAC name
N-isopropyl-6-methoxy-quinolin-8-amine
Molecular weight
216.279
clogP
2.643
clogS
-3.953
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
34.15
Number of Rings
2
Rotatable Bond
3
| 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_2_9.mol2 | 4mib | 0.654321 | -7.18 | O(C)c1cccc2c1cc(cn2)N1CCCC1 | 17 |
| 4mib_ligand_3_16.mol2 | 4mib | 0.646341 | -7.40 | O(C)c1cccc2c1cc(cn2)N1CC[C@@H](C1)C | 18 |
| 4deg_ligand_3_3.mol2 | 4deg | 0.607143 | -6.93 | CNc1ccnc2cc(cnc12)OC | 14 |
| 3i5n_ligand_3_6.mol2 | 3i5n | 0.607143 | -6.90 | O(C)c1cnc2c(ccnc2c1)NC | 14 |
| 3efj_ligand_1_4.mol2 | 3efj | 0.596774 | -7.22 | O(C)c1cc2c(nccc2)cc1 | 12 |
| 3efk_ligand_1_1.mol2 | 3efk | 0.596774 | -7.19 | O(C)c1ccc2ncccc2c1 | 12 |
| 4fny_ligand_1_1.mol2 | 4fny | 0.596774 | -7.19 | c1cc2c(cc1OC)cccn2 | 12 |
| 3b8q_ligand_1_3.mol2 | 3b8q | 0.596774 | -7.18 | c1c2c(ncc1)ccc(c2)OC | 12 |
115 ,
12
