General Information of the Compound
Compound ID
CP0363009
Compound Name
2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
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Structure
Formula
C23H23N3O3
Molecular Weight
389.455
Canonical SMILES
Cc1nn(c(C)c1CC(O)=O)-c1cccc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1
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InChI
InChI=1S/C23H23N3O3/c1-14-19(13-22(27)28)15(2)26(25-14)18-10-6-9-17(11-18)24-23(29)21-12-20(21)16-7-4-3-5-8-16/h3-11,20-21H,12-13H2,1-2H3,(H,24,29)(H,27,28)/t20-,21+/m1/s1
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InChIKey
MBBITTNSTABUAE-RTWAWAEBSA-N
Physicochemical Property
logP
3.85844
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
84.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 71624847
ChEMBL ID
CHEMBL2387691
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2100 nM