Common name
quinoline
IUPAC name
quinoline
SMILES
n1c2c(ccc1)cccc2
Common name
quinoline
IUPAC name
quinoline
SMILES
n1c2c(ccc1)cccc2
INCHI
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
FORMULA
C9H7N
Common name
quinoline
IUPAC name
quinoline
Molecular weight
129.159
clogP
2.570
clogS
-2.602
Frequency
0.0041
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
12.89
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00242 | Mefloquine |
|
Antimalarials; Antiprotozoal Agents; Antiparasitic Products, Insecticides and Repellents; Methanolquinolines; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of mild to moderate acute malaria caused by Mefloquineuine-susceptible strains of . |
| FDBD00341 | Quinine |
|
Antimalarials; Antiprotozoal Agents; Analgesics, Non-Narcotic; Muscle Relaxants, Central; Musculo-Skeletal System; Antiparasitic Products, Insecticides and Repellents; Methanolquinolines; Quinine and Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of malaria and leg cramps. |
| FDBD00396 | Cinchocaine |
|
Anesthetics, Local; Anesthetics; Ophthalmologicals; Sensory Organs; Dermatologicals; Nervous System; Cardiovascular System; Local Anesthetics; Agents for Treatment of Hemorrhoids and Anal Fissures for Topical Use; Vasoprotectives; Anesthetics for Topical Use; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Amides; Analgesics and Anesthetics; Otologicals; | For production of local or regional anesthesia by infiltration techniques such as percutaneous injection and intravenous regional anesthesia by peripheral nerve block techniques such as brachial plexus and intercostal and by central neural techniques such as lumbar and caudal epidural blocks. |
| FDBD00765 | Quinidine |
|
Enzyme Inhibitors; Anti-Arrhythmia Agents; Antimalarials; Muscarinic Antagonists; Voltage-Gated Sodium Channel Blockers; Adrenergic alpha-Antagonists; Cardiovascular System; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; Antiarrhythmics, Class Ia; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of ventricular pre-excitation and cardiac dysrhythmias. |
| 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. |
| 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. |
| FDBD01146 | Quinidine barbiturate |
|
; | |
| FDBD01194 | Antrafenine |
|
; | Antrafenine is used as an anti-inflammatory and analgesic agent for the relief of mild to moderate pain. |
| FDBD01543 | Pitavastatin |
|
Hydroxymethylglutaryl-CoA Reductase Inhibitors; Hypolipidemic Agents; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; | Pitavastatin is used to lower serum levels of total cholesterol, LDL-C, apolipoprotein B, and triglycerides, and raise levels of HDL-C for the treatment of dyslipidemia. |
| FDBD01603 | Floctafenine |
|
Analgesics; Nervous System; |
12 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4eoi_ligand_frag_5.mol2 | 4eoi | 1 | -7.51 | c1ccc2ncccc2c1 | 10 |
| 4eop_ligand_frag_4.mol2 | 4eop | 1 | -7.51 | c1ccc2ncccc2c1 | 10 |
| 4eol_ligand_frag_5.mol2 | 4eol | 1 | -7.49 | c1ccc2ncccc2c1 | 10 |
| 4eos_ligand_frag_5.mol2 | 4eos | 1 | -7.49 | c1ccc2ncccc2c1 | 10 |
| 4eon_ligand_frag_4.mol2 | 4eon | 1 | -7.46 | c1ccc2ncccc2c1 | 10 |
| 4ryl_ligand_frag_0.mol2 | 4ryl | 1 | -7.45 | c1cc2cnccc2cc1 | 10 |
| 2c1a_ligand_frag_8.mol2 | 2c1a | 1 | -7.39 | c1cccc2cnccc12 | 10 |
| 2c1b_ligand_frag_6.mol2 | 2c1b | 1 | -7.39 | c1cccc2cnccc12 | 10 |
| 1yds_ligand_frag_0.mol2 | 1yds | 1 | -7.38 | c1c2c(ccc1)cncc2 | 10 |
| 3g45_ligand_frag_0.mol2 | 3g45 | 1 | -7.38 | c1c2c(ncc1)cccc2 | 10 |
155 ,
16
