Responsive image

Common name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

IUPAC name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

SMILES

CC(=O)N1C(CCC1)c2[nH]c(cn2)c3ccccc3

Common name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

IUPAC name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

SMILES

CC(=O)N1C(CCC1)c2[nH]c(cn2)c3ccccc3

INCHI

InChI=1S/C15H17N3O/c1-11(19)18-9-5-8-14(18)15-16-10-13(17-15)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3,(H,16,17)/t14-/m0/s1

FORMULA

C15H17N3O

Responsive image

Common name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone

IUPAC name

1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidin-1-yl]ethanone





Molecular weight

255.315

clogP

2.806

clogS

-3.399

Frequency

0.0003





HBond Acceptor

2

HBond Donor

1

Total Polar
Surface Area

48.99

Number of Rings

3

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01682 Daclatasvir Responsive image 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).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
4ty6_ligand_4_56.mol2 4ty6 0.771429 -6.86 c1cc(ccc1)c1[nH+]c([C@H](C)NC=O)[nH]c1 16
4ty6_ligand.mol2 4ty6 0.70922 -9.64 C1[C@@H](C(=O)N[C@H](c2nc(c[nH]2)c2ccc(cc2)C(=O)N)Cc2ccccc2)CC[C@@H](C1)C[NH3+] 34
4ty6_ligand_3_38.mol2 4ty6 0.704762 -6.62 c1cc(ccc1)c1[nH+]c(CNC=O)[nH]c1 15
4x6o_ligand_3_92.mol2 4x6o 0.647059 -7.00 c1(ccccc1)c1[nH+]c([nH]c1Cl)CNC=O 16
4crd_ligand_3_17.mol2 4crd 0.647059 -6.86 c1ccccc1c1c([nH+]c([nH]1)CNC=O)Cl 16
1ouk_ligand_2_18.mol2 1ouk 0.639344 -7.54 c1c([nH]c([n+]1C)C1CC[NH2+]CC1)c1ccccc1 18
3cd0_ligand_2_7.mol2 3cd0 0.632479 -6.58 [nH+]1c(c[nH]c1C(=O)NC)c1ccc(cc1)F 16
3cd0_ligand_3_6.mol2 3cd0 0.604478 -7.38 [nH]1c(c[n+](c1C(=O)NC)C(C)C)c1ccc(cc1)F 19
3cd0_ligand_4_11.mol2 3cd0 0.582734 -7.51 Cc1c([nH]c([n+]1C(C)C)C(=O)NC)c1ccc(cc1)F 20
3k3i_ligand.mol2 3k3i 0.578947 -9.95 [NH2+]1[C@H](c2nc(c3ccc(Br)cc3)c[nH]2)Cc2c(cccc2)C1 23
101 , 11