Common name
isobenzofuran-5-carbonitrile
IUPAC name
isobenzofuran-5-carbonitrile
SMILES
o1cc2c(c1)cc(cc2)C#N
Common name
isobenzofuran-5-carbonitrile
IUPAC name
isobenzofuran-5-carbonitrile
SMILES
o1cc2c(c1)cc(cc2)C#N
INCHI
InChI=1S/C9H5NO/c10-4-7-1-2-8-5-11-6-9(8)3-7/h1-3,5-6H
FORMULA
C9H5NO
Common name
isobenzofuran-5-carbonitrile
IUPAC name
isobenzofuran-5-carbonitrile
Molecular weight
143.142
clogP
2.378
clogS
-2.591
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
36.93
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00103 | Citalopram |
|
Antidepressive Agents, Second-Generation; Serotonin Uptake Inhibitors; Antidepressive Agents; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 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; | For the treatment of depression. Unlabeled indications include: treatment of mild dementia-associated agitation in nonpsychotic patients, smoking cessation, ethanol abuse, obsessive-compulsive disorder (OCD) in children, and diabetic neuropathy. |
| FDBD01021 | Escitalopram |
|
Antidepressive Agents, Second-Generation; Serotonin Uptake Inhibitors; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Labeled indications include major depressive disorder (MDD) and generalized anxiety disorder (GAD). Unlabeled indications include treatment of mild dementia-associated agitation in nonpsychotic patients. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hpt_ligand_frag_4.mol2 | 3hpt | 0.681818 | -7.13 | c1ccc2c(c1)cc(o2)C | 10 |
| 3ivc_ligand_1_2.mol2 | 3ivc | 0.681818 | -6.90 | Cc1oc2ccccc2c1 | 10 |
| 1c70_ligand_1_11.mol2 | 1c70 | 0.681818 | -6.60 | Cc1oc2ccccc2c1 | 10 |
| 1x76_ligand_frag_1.mol2 | 1x76 | 0.660714 | -7.15 | c1cc2c(o1)c(cc(c2)O)C#N | 12 |
| 4fs3_ligand_frag_5.mol2 | 4fs3 | 0.644444 | -7.21 | c1oc2c(c1C)cccc2 | 10 |
| 4ctj_ligand_frag_0.mol2 | 4ctj | 0.592593 | -6.06 | c1(ccc2occc2c1)C(=O)O | 12 |
| 4ctj_ligand.mol2 | 4ctj | 0.592593 | -6.02 | C(=O)(c1ccc2occc2c1)O | 13 |
| 4phu_ligand_frag_6.mol2 | 4phu | 0.589744 | -7.20 | c1ccc2ccoc2c1 | 9 |
143 ,
15
