Common name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
SMILES
CN1C(=O)CC2(CC1=O)CCCC2
Common name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
SMILES
CN1C(=O)CC2(CC1=O)CCCC2
INCHI
InChI=1S/C10H15NO2/c1-11-8(12)6-10(7-9(11)13)4-2-3-5-10/h2-7H2,1H3
FORMULA
C10H15NO2
Common name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-methyl-8-azaspiro[4.5]decane-7,9-dione
Molecular weight
181.232
clogP
1.727
clogS
-1.866
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
37.38
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00363 | Buspirone |
|
Anti-Anxiety Agents; Hypnotics and Sedatives; Serotonin Receptor Agonists; Nervous System; Anxiolytics; Psycholeptics; Azaspirodecanedione Derivatives; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the management of anxiety disorders or the short-term relief of the symptoms of anxiety, and also as an augmention of SSRI-treatment against depression. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ko7_ligand_2_0.mol2 | 2ko7 | 0.861111 | -5.81 | CC1CC(=O)N(C(=O)C1)C | 10 |
| 2f9u_ligand_2_29.mol2 | 2f9u | 0.846154 | -6.33 | C(C1CCCCC1)C(=O)N1C[C@H]2CC[C@@H]1C2 | 16 |
| 4tw7_ligand_2_121.mol2 | 4tw7 | 0.842105 | -8.36 | C1CCCCN1C(=O)CC1CCCCC1 | 15 |
| 4r8y_ligand_3_25.mol2 | 4r8y | 0.842105 | -7.06 | C(C(=O)N1C[C@@H](C)CC1)C1CCCC1 | 14 |
| 4r8y_ligand_2_12.mol2 | 4r8y | 0.842105 | -6.79 | C(C(=O)N1CCCC1)C1CCCC1 | 13 |
| 1nwl_ligand_4_84.mol2 | 1nwl | 0.842105 | -6.10 | C(=O)(NCC)[C@H]1CC[C@@H](NC=O)CC1 | 14 |
| 5bpe_ligand_2_51.mol2 | 5bpe | 0.837838 | -6.27 | C1C[C@H](C(=O)NC1)CC | 9 |
| 2ko7_ligand_1_1.mol2 | 2ko7 | 0.833333 | -5.72 | CC1CC(=O)NC(=O)C1 | 9 |
126 ,
13
