Common name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
IUPAC name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
SMILES
CC1OCc2c1ccc(c2)C#N
Common name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
IUPAC name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
SMILES
CC1OCc2c1ccc(c2)C#N
INCHI
InChI=1S/C10H9NO/c1-7-10-3-2-8(5-11)4-9(10)6-12-7/h2-4,7H,6H2,1H3/t7-/m1/s1
FORMULA
C10H9NO
Common name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
IUPAC name
(1R)-1-methyl-1,3-dihydroisobenzofuran-5-carbonitrile
Molecular weight
159.185
clogP
2.497
clogS
-2.465
Frequency
0.0007
HBond Acceptor
2
HBond Donor
0
Total Polar
Surface Area
33.02
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 |
|---|---|---|---|---|---|
| 4io8_ligand_3_55.mol2 | 4io8 | 0.545455 | -5.81 | c1(ccc(cc1)C#N)COC | 11 |
| 1ni1_ligand_3_0.mol2 | 1ni1 | 0.545455 | -5.65 | COCc1ccc(cc1)C#N | 11 |
| 4jpa_ligand_2_14.mol2 | 4jpa | 0.509091 | -6.44 | OCc1cccc(c1)C#N | 10 |
| 3is9_ligand_frag_0.mol2 | 3is9 | 0.507692 | -6.87 | c1c(cc(cc1)C#N)C(=O)OC | 12 |
| 3is9_ligand_1_5.mol2 | 3is9 | 0.507692 | -6.79 | O(C(=O)c1cc(ccc1)C#N)C | 12 |
| 4ea3_ligand_1_0.mol2 | 4ea3 | 0.5 | -7.76 | c1ccc2c(c1)CO[C@]12CC[N@@H+](CC1)C | 15 |
| 1auj_ligand_2_0.mol2 | 1auj | 0.482143 | -6.65 | CCc1cc(ccc1)C#N | 10 |
| 4hva_ligand_2_19.mol2 | 4hva | 0.482143 | -6.09 | c1(cccc(c1)C#N)CC | 10 |
| 1jr1_ligand_1_4.mol2 | 1jr1 | 0.47561 | -6.82 | Cc1cc(c2c(C(=O)OC2)c1O)C | 13 |
| 2c1p_ligand_2_0.mol2 | 2c1p | 0.474576 | -6.53 | c1(ccc(cc1)C#N)CCO | 11 |
126 ,
13
