General Information of the Compound
Compound ID
CP0430729
Compound Name
3-(4-((1H-pyrazol-1-yl)methyl)-2-(3-morpholinophenethoxy)phenyl)-N-(3,4-difluorophenylsulfonyl)propanamide
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Structure
Formula
C31H32F2N4O5S
Molecular Weight
610.683
Canonical SMILES
Fc1ccc(cc1F)S(=O)(=O)NC(=O)CCc1ccc(Cn2cccn2)cc1OCCc1cccc(c1)N1CCOCC1
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InChI
InChI=1S/C31H32F2N4O5S/c32-28-9-8-27(21-29(28)33)43(39,40)35-31(38)10-7-25-6-5-24(22-37-13-2-12-34-37)20-30(25)42-16-11-23-3-1-4-26(19-23)36-14-17-41-18-15-36/h1-6,8-9,12-13,19-21H,7,10-11,14-18,22H2,(H,35,38)
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InChIKey
VVWKJHLPHXOIBG-UHFFFAOYSA-N
Physicochemical Property
logP
4.1054
Rotatable Bonds
12
Heavy Atom Count
43
Polar Areas
102.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 23017529
ChEMBL ID
CHEMBL1091744
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: PT02988, Prostaglandin E2 receptor EP1 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 560 nM
   TI
   LI
   LO
   TS
Protein ID: PT02989, Prostaglandin E2 receptor EP2 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02345, Prostaglandin E2 receptor EP3 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 6.4 nM
   TI
   LI
   LO
   TS
2
Ki = 0.54 nM
   TI
   LI
   LO
   TS
Protein ID: PT02346, Prostaglandin E2 receptor EP4 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3700 nM
   TI
   LI
   LO
   TS