General Information of the Compound
Compound ID
CP0475712
Compound Name
US10167273, Example 76
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Synonyms
1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-4-(2-fluorophenoxy)piperidine
1-((3,5-Dimethyl-1H-pyrazol-4-yl)sulfonyl)-4-(2-fluorophenoxyl)piperidine
AKOS030474436
BDBM250597
CHEMBL3448261
LSJGWMPNBWLCRK-UHFFFAOYSA-N
SCHEMBL15548184
US9475795, 76
ZINC19658740
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Structure
Formula
C16H20FN3O3S
Molecular Weight
353.419
Canonical SMILES
Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(CC1)Oc1ccccc1F
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InChI
InChI=1S/C16H20FN3O3S/c1-11-16(12(2)19-18-11)24(21,22)20-9-7-13(8-10-20)23-15-6-4-3-5-14(15)17/h3-6,13H,7-10H2,1-2H3,(H,18,19)
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InChIKey
LSJGWMPNBWLCRK-UHFFFAOYSA-N
Physicochemical Property
logP
2.39774
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
75.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 46981204
ChEMBL ID
CHEMBL3448261
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: PT04583, Prokineticin receptor 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000278 RBL-2H3
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 3730 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ZINC19658740 )
Drug Name ZINC19658740
Target(s)
Prokineticin receptor-1 (PROKR1)
 Target Info 
Inhibitor