General Information of the Compound
Compound ID
CP0507841
Compound Name
(S)-2-((4R,5R)-5-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-ylcarbamoyl)-1,3-dioxolane-4-carboxamido)-3-(4-(2,6-dichlorobenzyloxy)phenyl)propanoic acid
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Structure
Formula
C35H36Cl2N4O7
Molecular Weight
695.6
Canonical SMILES
Cc1ccc(cc1)-n1nc(cc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(O)=O)C(C)(C)C
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InChI
InChI=1S/C35H36Cl2N4O7/c1-20-8-12-22(13-9-20)41-29(17-28(40-41)35(2,3)4)39-33(43)31-30(47-19-48-31)32(42)38-27(34(44)45)16-21-10-14-23(15-11-21)46-18-24-25(36)6-5-7-26(24)37/h5-15,17,27,30-31H,16,18-19H2,1-4H3,(H,38,42)(H,39,43)(H,44,45)/t27-,30+,31+/m0/s1
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InChIKey
UNVOKDLQUFKROH-LXLYTFERSA-N
Physicochemical Property
logP
5.85612
Rotatable Bonds
11
Heavy Atom Count
48
Polar Areas
141.01
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
48

"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: 49866110
ChEMBL ID
CHEMBL1224421
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 = 2600 nM
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