Common name
azetidine-1-carbaldehyde
IUPAC name
azetidine-1-carbaldehyde
SMILES
O=CN1CCC1
Common name
azetidine-1-carbaldehyde
IUPAC name
azetidine-1-carbaldehyde
SMILES
O=CN1CCC1
INCHI
InChI=1S/C4H7NO/c6-4-5-2-1-3-5/h4H,1-3H2
FORMULA
C4H7NO
Common name
azetidine-1-carbaldehyde
IUPAC name
azetidine-1-carbaldehyde
Molecular weight
85.104
clogP
0.592
clogS
0.113
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
20.31
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01345 | Ximelagatran |
|
Antithrombins; Direct Thrombin Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For the treatment of acute deep vein thrombosis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4baq_ligand_frag_2.mol2 | 4baq | 1 | -5.72 | C(=O)N1CCC1 | 6 |
| 1k22_ligand_frag_2.mol2 | 1k22 | 1 | -5.71 | C(=O)N1CCC1 | 6 |
| 4ban_ligand_frag_2.mol2 | 4ban | 1 | -5.71 | C(=O)N1CCC1 | 6 |
| 4bao_ligand_frag_2.mol2 | 4bao | 1 | -5.70 | C(=O)N1CCC1 | 6 |
| 4bak_ligand_frag_6.mol2 | 4bak | 1 | -5.69 | C(=O)N1CCC1 | 6 |
| 4bam_ligand_frag_2.mol2 | 4bam | 1 | -5.69 | C(=O)N1CCC1 | 6 |
| 4bah_ligand_frag_2.mol2 | 4bah | 1 | -5.68 | C(=O)N1CCC1 | 6 |
| 4zk5_ligand_frag_3.mol2 | 4zk5 | 1 | -5.46 | C1CN(C1)C=O | 6 |
| 1k1p_ligand_frag_2.mol2 | 1k1p | 1 | -5.33 | C(=O)N1CCC1 | 6 |
| 1qkb_ligand_2_50.mol2 | 1qkb | 0.928571 | -6.32 | C(NC=O)C(C)C | 7 |
680 ,
69
