Common name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
SMILES
C(N1C(=O)CC2(CC1=O)CCCC2)CC
Common name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
SMILES
C(N1C(=O)CC2(CC1=O)CCCC2)CC
INCHI
InChI=1S/C12H19NO2/c1-2-7-13-10(14)8-12(9-11(13)15)5-3-4-6-12/h2-9H2,1H3
FORMULA
C12H19NO2
Common name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
IUPAC name
8-propyl-8-azaspiro[4.5]decane-7,9-dione
Molecular weight
209.285
clogP
2.408
clogS
-2.683
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
37.38
Number of Rings
2
Rotatable Bond
2
| 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 |
|---|---|---|---|---|---|
| 2f9u_ligand_2_29.mol2 | 2f9u | 0.871795 | -6.33 | C(C1CCCCC1)C(=O)N1C[C@H]2CC[C@@H]1C2 | 16 |
| 4tw7_ligand_2_121.mol2 | 4tw7 | 0.868421 | -8.36 | C1CCCCN1C(=O)CC1CCCCC1 | 15 |
| 4r8y_ligand_3_25.mol2 | 4r8y | 0.868421 | -7.06 | C(C(=O)N1C[C@@H](C)CC1)C1CCCC1 | 14 |
| 4r8y_ligand_2_12.mol2 | 4r8y | 0.868421 | -6.79 | C(C(=O)N1CCCC1)C1CCCC1 | 13 |
| 5bpe_ligand_2_51.mol2 | 5bpe | 0.864865 | -6.27 | C1C[C@H](C(=O)NC1)CC | 9 |
| 4n8e_ligand_2_1.mol2 | 4n8e | 0.846154 | -6.87 | C([NH3+])[C@H]1CC[C@H](CC1)N1C(=O)CCCC1 | 15 |
| 4n8e_ligand_1_2.mol2 | 4n8e | 0.842105 | -6.51 | C1CCC(CC1)N1C(=O)CCCC1 | 13 |
| 2jk7_ligand_frag_0.mol2 | 2jk7 | 0.842105 | -6.47 | C1C[C@@H]2N(C(=O)CCC1)CCC2 | 12 |
| 1mzc_ligand_1_1.mol2 | 1mzc | 0.842105 | -6.29 | C(C)[C@@H]1C(=O)N(CCCC1)C | 11 |
102 ,
11
