Common name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
IUPAC name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
SMILES
O=CN1CC2N(CCc3c2cccc3)C(=O)C1
Common name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
IUPAC name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
SMILES
O=CN1CC2N(CCc3c2cccc3)C(=O)C1
INCHI
InChI=1S/C13H14N2O2/c16-9-14-7-12-11-4-2-1-3-10(11)5-6-15(12)13(17)8-14/h1-4,9,12H,5-8H2/t12-/m0/s1
FORMULA
C13H14N2O2
Common name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
IUPAC name
(11bR)-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbaldehyde
Molecular weight
230.262
clogP
1.104
clogS
-1.739
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
40.62
Number of Rings
3
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00909 | Praziquantel |
|
Anthelmintics; Antiparasitic Products, Insecticides and Repellents; Quinoline Derivatives and Related Substances; Antitrematodals; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of infections due to all species of schistosoma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f6z_ligand_1_2.mol2 | 2f6z | 0.804598 | -7.17 | C1N(Cc2ccccc2C1)C(=O)C | 13 |
| 2f71_ligand_1_2.mol2 | 2f71 | 0.804598 | -7.17 | c1ccc2c(c1)CN(CC2)C(=O)C | 13 |
| 2buc_ligand_1_3.mol2 | 2buc | 0.804598 | -6.81 | CC(=O)N1Cc2ccccc2CC1 | 13 |
| 4n1b_ligand_1_1.mol2 | 4n1b | 0.804598 | -6.62 | C[C@H]1N(C=O)CCc2c1cccc2 | 13 |
| 4l7c_ligand_1_2.mol2 | 4l7c | 0.804598 | -6.60 | O=CN1CCc2c(cccc2)[C@H]1C | 13 |
| 4l7b_ligand_1_1.mol2 | 4l7b | 0.804598 | -6.58 | C[C@@H]1c2ccccc2CCN1C=O | 13 |
| 1nlp_ligand_frag_0.mol2 | 1nlp | 0.804598 | -6.13 | C(=O)(N1CCc2c(C1)cccc2)C | 13 |
101 ,
11
