Common name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
IUPAC name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
SMILES
C1(N(CCC1)C=O)C(=O)Nc2ccccc2
Common name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
IUPAC name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
SMILES
C1(N(CCC1)C=O)C(=O)Nc2ccccc2
INCHI
InChI=1S/C12H14N2O2/c15-9-14-8-4-7-11(14)12(16)13-10-5-2-1-3-6-10/h1-3,5-6,9,11H,4,7-8H2,(H,13,16)/t11-/m0/s1
FORMULA
C12H14N2O2
Common name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
IUPAC name
(2S)-1-formyl-N-phenyl-pyrrolidine-2-carboxamide
Molecular weight
218.252
clogP
1.116
clogS
-1.812
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
49.41
Number of Rings
2
Rotatable Bond
3
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ela_ligand_2_40.mol2 | 1ela | 1 | -6.90 | C(=O)N1[C@@H](CCC1)C(=O)Nc1ccccc1 | 16 |
| 1ela_ligand_3_80.mol2 | 1ela | 0.985507 | -7.15 | C(=O)(N1[C@@H](CCC1)C(=O)Nc1ccccc1)C | 17 |
| 3hl5_ligand_3_12.mol2 | 3hl5 | 0.985507 | -6.59 | O=C(N1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C)C | 18 |
| 3hl5_ligand_2_18.mol2 | 3hl5 | 0.985507 | -6.32 | O=CN1CC[C@@H]([C@H]1C(=O)Nc1ccccc1)C | 17 |
| 5ak0_ligand_2_0.mol2 | 5ak0 | 0.911765 | -7.55 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
| 5ajx_ligand_2_14.mol2 | 5ajx | 0.911765 | -7.44 | c1ccc(cc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
| 4bbf_ligand_2_0.mol2 | 4bbf | 0.911765 | -7.14 | c1(ccccc1)NC(=O)[C@H]1CCC[NH2+]1 | 14 |
| 3cda_ligand_1_0.mol2 | 3cda | 0.911765 | -6.41 | c1(ccccc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
| 3cda_ligand_2_9.mol2 | 3cda | 0.898551 | -7.12 | c1(ccccc1)NC(=O)[C@H]1[N@@H+](CCC1)C(C)C | 17 |
| 2q6b_ligand_2_1.mol2 | 2q6b | 0.878378 | -7.81 | c1(ccccc1)N1CCC[C@H]2CC[N@@H+](C(C)C)[C@@H]2C1=O | 20 |
200 ,
21
