General Information of the Compound
Compound ID
CP0196752
Compound Name
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]pyridine-3-carboxylic acid
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Structure
Formula
C26H30F3N3O3
Molecular Weight
489.538
Canonical SMILES
OC(=O)c1cccnc1CC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(CC1)c1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C26H30F3N3O3/c27-26(28,29)19-7-9-20(10-8-19)32-15-12-18(13-16-32)24(33)31-22-5-1-3-17(22)6-11-23-21(25(34)35)4-2-14-30-23/h2,4,7-10,14,17-18,22H,1,3,5-6,11-13,15-16H2,(H,31,33)(H,34,35)/t17-,22-/m0/s1
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InChIKey
DODWFRAMXPAEHC-JTSKRJEESA-N
Physicochemical Property
logP
4.9327
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
82.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 132055344
ChEMBL ID
CHEMBL4092750
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 21 nM