General Information of the Compound
Compound ID
CP0046477
Compound Name
(3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
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Synonyms
(3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
(3r,4r,5s)-4-(Acetylamino)-5-Amino-3-(Pentan-3-Yloxy)cyclohex-1-Ene-1-Carboxylic Acid
1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)-, (3R,4R,5S)-
187227-45-8
2,4-diamino triazine
5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
CHEBI:73139
CHEMBL674
G39
GS 4071
GS-4071
GS4071
K6106LV5Q8
Oseltamivir (acid)
Oseltamivir acid
Oseltamivir carboxylate
Oseltamivir-carboxylate
Ro 64-0802
UNII-K6106LV5Q8
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Structure
Formula
C14H24N2O4
Molecular Weight
284.356
Canonical SMILES
CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
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InChI
InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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InChIKey
NENPYTRHICXVCS-YNEHKIRRSA-N
CAS
187227-45-8
Physicochemical Property
logP
0.8069
Rotatable Bonds
6
Heavy Atom Count
20
Polar Areas
101.65
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44310478
SID: 14848889
ChEMBL ID
CHEMBL674
DrugBank ID
DB02600
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00018, Neuraminidase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  8
1
IC50 = 0.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 0.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 0.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
IC50 = 26 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
IC50 = 49 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
IC50 = 4371 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
8
IC50 > 83000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.1 nM
2 IC50 = 0.12 nM
3 IC50 = 0.14 nM
4 IC50 = 0.15 nM
5 IC50 = 0.17 nM
6 IC50 = 0.18 nM
7 IC50 = 0.44 nM
8 IC50 = 1 nM
9 IC50 = 2.1 nM
10 IC50 = 2.8 nM
11 IC50 = 2.9 nM
12 IC50 = 3.1 nM
13 IC50 = 3.2 nM
14 IC50 = 3.3 nM
15 IC50 = 4.17 nM
16 IC50 = 4.45 nM
17 IC50 = 5.4 nM
18 IC50 = 7.14 nM
19 IC50 = 7.77 nM
20 IC50 = 8.42 nM
21 IC50 = 14.5 nM
22 IC50 = 15 nM
23 IC50 = 15.72 nM
24 IC50 = 21 nM
25 IC50 = 23 nM
26 IC50 = 33.56 nM
27 IC50 = 36.1 nM
28 IC50 = 53.2 nM
29 IC50 = 210 nM
30 IC50 = 217 nM
31 IC50 = 235 nM
32 IC50 = 250 nM
33 IC50 = 330 nM
34 IC50 = 370 nM
35 IC50 = 817.43 nM
36 IC50 = 1160 nM
37 IC50 = 3840 nM
38 IC50 = 5050 nM
39 IC50 > 100 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK
 Cell Line Info 
Canis lupus familiaris (Dog)  1
1
CC50 > 100000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GS4071 )
Drug Name GS4071
Target(s)
Influenza Neuraminidase (Influ NA)
 Target Info 
Inhibitor