Common name
pyrrolidine-1-carbaldehyde
IUPAC name
pyrrolidine-1-carbaldehyde
SMILES
C(=O)N1CCCC1
Common name
pyrrolidine-1-carbaldehyde
IUPAC name
pyrrolidine-1-carbaldehyde
SMILES
C(=O)N1CCCC1
INCHI
InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
FORMULA
C5H9NO
Common name
pyrrolidine-1-carbaldehyde
IUPAC name
pyrrolidine-1-carbaldehyde
Molecular weight
99.131
clogP
0.849
clogS
-0.193
Frequency
0.0041
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 |
|---|---|---|---|---|
| FDBD01793 | Ombitasvir |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; | For use in combination with paritaprevir, ritonavir and dasabuvir for the treatment of HCV genotype 1, and with paritaprevir and ritonavir for the treatment of HCV genotype 4. |
| FDBD01836 | Elbasvir |
|
; |
12 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ta6_ligand_frag_1.mol2 | 1ta6 | 1 | -5.96 | C(=O)N1CCCC1 | 7 |
| 2h5d_ligand_frag_6.mol2 | 2h5d | 1 | -5.96 | C(=O)N1CCCC1 | 7 |
| 3ekr_ligand_frag_0.mol2 | 3ekr | 1 | -5.96 | N1(C=O)CCCC1 | 7 |
| 1ta2_ligand_frag_4.mol2 | 1ta2 | 1 | -5.94 | C(=O)N1CCCC1 | 7 |
| 2anm_ligand_frag_3.mol2 | 2anm | 1 | -5.94 | C1CCCN1C=O | 7 |
| 2zfp_ligand_frag_0.mol2 | 2zfp | 1 | -5.94 | N1(CCCC1)C=O | 7 |
329 ,
33
