General Information of the Compound
Compound ID
CP0060853
Compound Name
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-methoxypyrimidine
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Synonyms
193746-75-7
3254AH
4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)-2-methoxypyrimidine
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-methoxypyrimidine
4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]-2-methoxypyrimidine
AKOS027323444
BCP05992
BDBM15458
CHEMBL95692
CS-2097
EX-A1881
HMS3244I17
HMS3244I18
HMS3244J17
Kinome_3169
MolPort-028-720-427
NCGC00345831-01
NCGC00345831-03
PDTYLGXVBIWRIM-UHFFFAOYSA-N
RS0056
SB 242235
SB-242235
SB242235
SCHEMBL2267209
SYN1076
ZINC1487129
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Structure
Formula
C19H20FN5O
Molecular Weight
353.401
Canonical SMILES
COc1nccc(n1)-c1c(ncn1C1CCNCC1)-c1ccc(F)cc1
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InChI
InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
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InChIKey
PDTYLGXVBIWRIM-UHFFFAOYSA-N
Physicochemical Property
logP
3.0793
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
64.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 9863367
SID: 14827882
ChEMBL ID
CHEMBL95692
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: PT03101, Heat shock protein beta-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000293 HLF Homo sapiens (Human)  1
1
IC50 = 160 nM
   TI
   LI
   LO
   TS
Protein ID: PT00861, Mitogen-activated protein kinase 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000293 HLF Homo sapiens (Human)  1
1
IC50 = 130 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19 nM
2 IC50 = 40 nM
3 Ki = 36 nM
Clinical Information about the Compound
Drug 1 ( SB-242235 )
Drug Name SB-242235
Indication
Arthritis
Discontinued in Phase 1
Target(s)
HSPB1 messenger RNA (HSPB1 mRNA)
Inhibitor
Stress-activated protein kinase 2a (p38 alpha)
Inhibitor