Common name
3-hydroxyazetidine-1-carbaldehyde
IUPAC name
3-hydroxyazetidine-1-carbaldehyde
SMILES
O=CN1CC(C1)O
Common name
3-hydroxyazetidine-1-carbaldehyde
IUPAC name
3-hydroxyazetidine-1-carbaldehyde
SMILES
O=CN1CC(C1)O
INCHI
InChI=1S/C4H7NO2/c6-3-5-1-4(7)2-5/h3-4,7H,1-2H2
FORMULA
C4H7NO2
Common name
3-hydroxyazetidine-1-carbaldehyde
IUPAC name
3-hydroxyazetidine-1-carbaldehyde
Molecular weight
101.104
clogP
-0.314
clogS
0.888
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total Polar
Surface Area
40.54
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01360 | Cobimetinib |
|
Antineoplastic Agents; | For the treatment of patients with unresectable or metastatic melanoma with a BRAF V600E or V600K mutation. Cobimetinib is used in combination with vemurafenib, a BRAF inhibitor. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4lmn_ligand_frag_0.mol2 | 4lmn | 1 | -5.52 | O=CN1CC(C1)O | 7 |
| 2xfi_ligand_3_82.mol2 | 2xfi | 0.947368 | -6.10 | N(C=O)C[C@@H](C)O | 7 |
| 2viy_ligand_3_79.mol2 | 2viy | 0.947368 | -6.02 | C[C@@H](O)CNC=O | 7 |
| 1b52_ligand_2_50.mol2 | 1b52 | 0.947368 | -5.97 | [C@@H](O)(C)CNC=O | 7 |
| 2b8l_ligand_3_45.mol2 | 2b8l | 0.947368 | -5.97 | C[C@@H](O)CNC=O | 7 |
| 2b8v_ligand_3_36.mol2 | 2b8v | 0.947368 | -5.93 | N(C=O)C[C@H](O)C | 7 |
188 ,
19
