General Information of the Compound
Compound ID
CP0318457
Compound Name
2-[1-[2-[[(2-cyclopropylacetyl)-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
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Structure
Formula
C25H26F3N3O3
Molecular Weight
473.495
Canonical SMILES
CCN(Cc1cc(ccc1-n1cc(CC(O)=O)c2ccc(C)nc12)C(F)(F)F)C(=O)CC1CC1
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InChI
InChI=1S/C25H26F3N3O3/c1-3-30(22(32)10-16-5-6-16)13-18-11-19(25(26,27)28)7-9-21(18)31-14-17(12-23(33)34)20-8-4-15(2)29-24(20)31/h4,7-9,11,14,16H,3,5-6,10,12-13H2,1-2H3,(H,33,34)
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InChIKey
ZSPPXRTTYIJKBN-UHFFFAOYSA-N
Physicochemical Property
logP
5.12842
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
75.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 71225735
SID: 163456131
ChEMBL ID
CHEMBL3343120
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 = 7 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 29 nM