General Information of the Compound
Compound ID
CP0503148
Compound Name
(R)-3-{4-[1-(4-Cyclohex-1-enylphenyl)-3-(2,2,4,4-tetrafluoro-4H-benzo[1,3]dioxin-6-yl)ureidomethyl]benzoylamino}-2-hydroxypropionic acid
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Structure
Formula
C32H29F4N3O7
Molecular Weight
643.59
Canonical SMILES
O[C@H](CNC(=O)c1ccc(CN(C(=O)Nc2ccc3OC(F)(F)OC(F)(F)c3c2)c2ccc(cc2)C2=CCCCC2)cc1)C(O)=O
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InChI
InChI=1S/C32H29F4N3O7/c33-31(34)25-16-23(12-15-27(25)45-32(35,36)46-31)38-30(44)39(24-13-10-21(11-14-24)20-4-2-1-3-5-20)18-19-6-8-22(9-7-19)28(41)37-17-26(40)29(42)43/h4,6-16,26,40H,1-3,5,17-18H2,(H,37,41)(H,38,44)(H,42,43)/t26-/m1/s1
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InChIKey
SPYNVKYBDKGKEH-AREMUKBSSA-N
Physicochemical Property
logP
6.0666
Rotatable Bonds
9
Heavy Atom Count
46
Polar Areas
137.43
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
46

"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: 10168348
SID: 15161464
ChEMBL ID
CHEMBL455214
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: PT02242, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
IC50 = 83 nM
   TI
   LI
   LO
   TS
Protein ID: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
IC50 = 6 nM
   TI
   LI
   LO
   TS