Common name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
IUPAC name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES
O=c1n2c(nc(c1)C)C(CCC2)O
Common name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
IUPAC name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
SMILES
O=c1n2c(nc(c1)C)C(CCC2)O
INCHI
InChI=1S/C9H12N2O2/c1-6-5-8(13)11-4-2-3-7(12)9(11)10-6/h5,7,12H,2-4H2,1H3/t7-/m0/s1
FORMULA
C9H12N2O2
Common name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
IUPAC name
(9S)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Molecular weight
180.204
clogP
-1.784
clogS
-0.688
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total Polar
Surface Area
49.66
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01108 | Paliperidone |
|
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Nervous System; Psycholeptics; Dopamine D2 Receptor Antagonists; Serotonin 5-HT2 Receptor Antagonists; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Alpha2 Agonists; | For the treatment of schizophrenia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4urk_ligand_frag_0.mol2 | 4urk | 0.784173 | -6.78 | [C@H]1(C[N+]2C(=NC=CC2=O)CC1)C | 12 |
| 4urk_ligand_1_1.mol2 | 4urk | 0.77305 | -7.15 | [C@H]1(C[N+]2C(=NC=CC2=O)[C@@H](C1)CC)C | 14 |
| 4uwl_ligand_1_1.mol2 | 4uwl | 0.58 | -6.11 | C1=CN=C2[N+](C1=O)CCCN2C | 12 |
| 4uwl_ligand_frag_0.mol2 | 4uwl | 0.58 | -6.03 | C1=CN=C2[N+](C1=O)CCCN2 | 11 |
| 4uwl_ligand_2_4.mol2 | 4uwl | 0.57764 | -6.50 | C1=CN=C2[N+](C1=O)CC[C@H](N2C)C(F)(F)F | 16 |
| 4uwl_ligand_1_2.mol2 | 4uwl | 0.57764 | -6.41 | C1=CN=C2[N+](C1=O)CC[C@H](N2)C(F)(F)F | 15 |
| 4xue_ligand.mol2 | 4xue | 0.388889 | -8.69 | c1ccc(c2ccccc2)cc1C1=NC=C([C@@H](N1C)O)O | 22 |
| 2vqt_ligand.mol2 | 2vqt | 0.378882 | -7.56 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)/C(=N/CC[NH3+])/N1 | 16 |
| 4u0n_ligand.mol2 | 4u0n | 0.371094 | -7.40 | O=C(O)[C@H](CCC(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)c1ccc(cc1)NC[C@@H]1N(C2=C(NC1)[NH+]=C(N)N[C@@H]2O)C | 43 |
| 2vr4_ligand.mol2 | 2vr4 | 0.322404 | -7.81 | C(C[NH3+])CCNC1=N[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)CO | 18 |
101 ,
11
