General Information of the Compound
Compound ID
CP0451102
Compound Name
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-3-[(4-aminobenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
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Structure
Formula
C18H23N3O8
Molecular Weight
409.395
Canonical SMILES
CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CNC(=O)c1ccc(N)cc1)C(O)=O
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InChI
InChI=1S/C18H23N3O8/c1-8(22)21-14-11(23)6-13(18(27)28)29-16(14)15(25)12(24)7-20-17(26)9-2-4-10(19)5-3-9/h2-6,11-12,14-16,23-25H,7,19H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t11-,12+,14+,15+,16+/m0/s1
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InChIKey
UZCSUOHIFZYFTP-OVJXPFRRSA-N
Physicochemical Property
logP
-2.0467
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
191.44
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 145991828
ChEMBL ID
CHEMBL4287431
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: PT03201, Sialidase-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 29000 nM
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