Common name
pyridine-3-carbaldehyde
IUPAC name
pyridine-3-carbaldehyde
SMILES
O=Cc1cnccc1
Common name
pyridine-3-carbaldehyde
IUPAC name
pyridine-3-carbaldehyde
SMILES
O=Cc1cnccc1
INCHI
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
FORMULA
C6H5NO
Common name
pyridine-3-carbaldehyde
IUPAC name
pyridine-3-carbaldehyde
Molecular weight
107.110
clogP
1.554
clogS
-1.300
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
29.96
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00865 | Metyrapone |
|
Enzyme Inhibitors; Antimetabolites; Diagnostic Agents; Tests for Pituitary Function; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Used as a diagnostic drug for testing hypothalamic-pituitary ACTH function. Occasionally used in Cushing's syndrome. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4awo_ligand_1_6.mol2 | 4awo | 1 | -6.58 | n1cccc(c1)C=O | 8 |
| 2wnl_ligand_1_0.mol2 | 2wnl | 1 | -5.55 | C(=O)c1cccnc1 | 8 |
| 2qtr_ligand_frag_0.mol2 | 2qtr | 0.833333 | -6.90 | O=C(O)c1cccnc1 | 9 |
| 1td7_ligand_frag_3.mol2 | 1td7 | 0.833333 | -6.51 | c1ncccc1C(=O)O | 9 |
| 2qtn_ligand_frag_4.mol2 | 2qtn | 0.833333 | -6.26 | n1cccc(c1)C(=O)O | 9 |
| 4i9h_ligand_frag_9.mol2 | 4i9h | 0.833333 | -6.23 | c1ccc(cn1)C(=O)O | 9 |
| 4i8x_ligand_frag_1.mol2 | 4i8x | 0.833333 | -6.19 | c1ncc(cc1)C(=O)O | 9 |
| 4i9h_ligand_frag_15.mol2 | 4i9h | 0.833333 | -5.87 | c1ccc(cn1)C(=O)O | 9 |
126 ,
13
