General Information of the Compound
Compound ID
CP0493063
Compound Name
(S)-3-(4-(2,6-dichlorobenzyloxy)phenyl)-2-((4R,5R)-5-(2-methoxyphenylcarbamoyl)-1,3-dioxolane-4-carboxamido)propanoic acid
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Structure
Formula
C28H26Cl2N2O8
Molecular Weight
589.428
Canonical SMILES
COc1ccccc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O
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InChI
InChI=1S/C28H26Cl2N2O8/c1-37-23-8-3-2-7-21(23)31-26(33)24-25(40-15-39-24)27(34)32-22(28(35)36)13-16-9-11-17(12-10-16)38-14-18-19(29)5-4-6-20(18)30/h2-12,22,24-25H,13-15H2,1H3,(H,31,33)(H,32,34)(H,35,36)/t22-,24+,25+/m0/s1
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InChIKey
HMAGWXRVRVMHGK-ICDZXHCJSA-N
Physicochemical Property
logP
4.0731
Rotatable Bonds
11
Heavy Atom Count
40
Polar Areas
132.42
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 49865997
ChEMBL ID
CHEMBL1224257
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: PT01186, Integrin alpha-4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 = 600 nM
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