General Information of the Compound
Compound ID
CP0535116
Compound Name
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone O-Methyloxime
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Structure
Formula
C18H21BrFN5O2
Molecular Weight
438.301
Canonical SMILES
CO\N=C(\CN1CCN(CC1)C(=O)c1nn(C)cc1Br)c1ccc(F)cc1
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InChI
InChI=1S/C18H21BrFN5O2/c1-23-11-15(19)17(21-23)18(26)25-9-7-24(8-10-25)12-16(22-27-2)13-3-5-14(20)6-4-13/h3-6,11H,7-10,12H2,1-2H3/b22-16-
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InChIKey
FDUKUFJFCLLMNB-JWGURIENSA-N
Physicochemical Property
logP
2.1302
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
62.96
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 24811076
SID: 49757945
ChEMBL ID
CHEMBL1214809
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2470 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8600 nM
   TI
   LI
   LO
   TS