General Information of the Compound
Compound ID
CP0401876
Compound Name
3-[(3-{[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-thiazolan-5-yliden]-methyl}phenoxy)methyl]benzeneboronic Acid
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Structure
Formula
C24H19BFNO5S
Molecular Weight
463.295
Canonical SMILES
OB(O)c1cccc(COc2cccc(\C=C3/SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)c1
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InChI
InChI=1S/C24H19BFNO5S/c26-20-9-7-16(8-10-20)14-27-23(28)22(33-24(27)29)13-17-3-2-6-21(12-17)32-15-18-4-1-5-19(11-18)25(30)31/h1-13,30-31H,14-15H2/b22-13-
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InChIKey
JNLJEDZZDOOZJQ-XKZIYDEJSA-N
Physicochemical Property
logP
3.321
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
87.07
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 46853943
SID: 99243086
ChEMBL ID
CHEMBL1173403
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 11.9 nM
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