General Information of the Compound
Compound ID
CP0447995
Compound Name
3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
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Structure
Formula
C22H27N3O4
Molecular Weight
397.475
Canonical SMILES
Cc1ccc(C(O)=O)c(C)c1NC(=O)c1nc(ccc1C)N1CCCC(CO)C1
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InChI
InChI=1S/C22H27N3O4/c1-13-6-8-17(22(28)29)15(3)19(13)24-21(27)20-14(2)7-9-18(23-20)25-10-4-5-16(11-25)12-26/h6-9,16,26H,4-5,10-12H2,1-3H3,(H,24,27)(H,28,29)
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InChIKey
BVLDTCPPYOKJCV-UHFFFAOYSA-N
Physicochemical Property
logP
3.16606
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
102.76
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 86707350
ChEMBL ID
CHEMBL3793928
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: PT01534, Prostaglandin E2 receptor EP4 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 14.2 nM
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