Common name
2-methoxybenzaldehyde
IUPAC name
2-methoxybenzaldehyde
SMILES
c1(c(cccc1)OC)C=O
Common name
2-methoxybenzaldehyde
IUPAC name
2-methoxybenzaldehyde
SMILES
c1(c(cccc1)OC)C=O
INCHI
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
FORMULA
C8H8O2
Common name
2-methoxybenzaldehyde
IUPAC name
2-methoxybenzaldehyde
Molecular weight
136.148
clogP
1.979
clogS
-1.837
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01028 | Propafenone |
|
Anti-Arrhythmia Agents; Voltage-Gated Sodium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; Antiarrhythmics, Class Ic; 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; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Used to prolong the time to recurrence of paroxysmal atrial fibrillation/flutter (PAF) associated with disabling symptoms in patients without structural heart disease. Also used for the treatment of life-threatening documented ventricular arrhythmias, such as sustained ventricular tachycardia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wcu_ligand_3_102.mol2 | 4wcu | 1 | -6.56 | c1(ccccc1C=O)OC | 10 |
| 4wx4_ligand_2_7.mol2 | 4wx4 | 1 | -5.85 | C(=O)c1c(cccc1)OC | 10 |
| 4wx7_ligand_2_0.mol2 | 4wx7 | 1 | -5.59 | C(=O)c1c(cccc1)OC | 10 |
| 4wcu_ligand_4_200.mol2 | 4wcu | 0.825 | -6.82 | c1(ccccc1C(=O)C)OC | 11 |
| 4wcu_ligand_4_198.mol2 | 4wcu | 0.825 | -6.73 | c1(cc(ccc1C=O)OC)OC | 12 |
| 3fun_ligand_3_13.mol2 | 3fun | 0.805556 | -6.98 | c1(ccc(cc1)OC)C=O | 10 |
| 4wcu_ligand_2_42.mol2 | 4wcu | 0.805556 | -6.80 | c1cc(ccc1C=O)OC | 10 |
| 2rjp_ligand_3_80.mol2 | 2rjp | 0.805556 | -6.61 | O(c1ccc(cc1)C=O)C | 10 |
| 1h36_ligand_3_22.mol2 | 1h36 | 0.805556 | -6.57 | O(c1ccc(C=O)cc1)C | 10 |
| 1h37_ligand_3_36.mol2 | 1h37 | 0.805556 | -6.56 | C(=O)c1ccc(OC)cc1 | 10 |
112 ,
12
