General Information of the Compound
Compound ID
CP0041074
Compound Name
3-[[4-[1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
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Structure
Formula
C37H36F3N3O4
Molecular Weight
643.706
Canonical SMILES
CCCCC(c1ccc(cc1)C(=O)NCCC(O)=O)n1nc(-c2cc(ccc2OC)C(F)(F)F)c2ccc(cc12)-c1ccc(C)cc1
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InChI
InChI=1S/C37H36F3N3O4/c1-4-5-6-31(25-11-13-26(14-12-25)36(46)41-20-19-34(44)45)43-32-21-27(24-9-7-23(2)8-10-24)15-17-29(32)35(42-43)30-22-28(37(38,39)40)16-18-33(30)47-3/h7-18,21-22,31H,4-6,19-20H2,1-3H3,(H,41,46)(H,44,45)
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InChIKey
WCVRCGUPWLUXJR-UHFFFAOYSA-N
Physicochemical Property
logP
8.69022
Rotatable Bonds
12
Heavy Atom Count
47
Polar Areas
93.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
47

"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: 122189709
ChEMBL ID
CHEMBL3616688
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: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 2.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 6.6 nM
   TI
   LI
   LO
   TS