Common name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
IUPAC name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
SMILES
c1c[nH]c(n1)C2CCCN2C=O
Common name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
IUPAC name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
SMILES
c1c[nH]c(n1)C2CCCN2C=O
INCHI
InChI=1S/C8H11N3O/c12-6-11-5-1-2-7(11)8-9-3-4-10-8/h3-4,6-7H,1-2,5H2,(H,9,10)/t7-/m0/s1
FORMULA
C8H11N3O
Common name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
IUPAC name
(2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carbaldehyde
Molecular weight
165.192
clogP
1.105
clogS
-1.087
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
48.99
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01682 | Daclatasvir |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; | Daklinza is used to treat patients who have chronic hepatitis C virus (HCV) genotype 3 infection. Daklinza is typically taken in conjunction with sofosbuvir. (2). |
| FDBD01836 | Elbasvir |
|
; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1tcw_ligand_4_709.mol2 | 1tcw | 0.8 | -6.93 | [C@@H](NC(=O)C)(c1[nH+]cc[nH]1)C(C)C | 13 |
| 1bdr_ligand_4_713.mol2 | 1bdr | 0.8 | -6.85 | c1([nH+]cc[nH]1)[C@H](C(C)C)NC(=O)C | 13 |
| 1bdl_ligand_4_713.mol2 | 1bdl | 0.8 | -6.80 | CC(=O)N[C@H](c1[nH+]cc[nH]1)C(C)C | 13 |
| 1sbg_ligand_4_709.mol2 | 1sbg | 0.8 | -6.78 | CC(=O)N[C@H](c1[nH+]cc[nH]1)C(C)C | 13 |
| 1tcx_ligand_4_709.mol2 | 1tcx | 0.8 | -6.75 | C(=O)(N[C@@H](C(C)C)c1[nH+]cc[nH]1)C | 13 |
| 1bdq_ligand_4_709.mol2 | 1bdq | 0.8 | -6.71 | CC(=O)N[C@@H](C(C)C)c1[nH+]cc[nH]1 | 13 |
| 1tcw_ligand_3_285.mol2 | 1tcw | 0.745763 | -6.73 | [C@@H](NC=O)(c1[nH+]cc[nH]1)C(C)C | 12 |
| 1bdl_ligand_3_285.mol2 | 1bdl | 0.745763 | -6.60 | [C@@H](NC=O)(c1[nH+]cc[nH]1)C(C)C | 12 |
| 1bdr_ligand_3_285.mol2 | 1bdr | 0.745763 | -6.57 | c1([nH+]cc[nH]1)[C@H](C(C)C)NC=O | 12 |
| 1sbg_ligand_3_285.mol2 | 1sbg | 0.745763 | -6.51 | [C@@H](NC=O)(c1[nH+]cc[nH]1)C(C)C | 12 |
101 ,
11
