General Information of the Compound
Compound ID
CP0073994
Compound Name
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
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Synonyms
1-[3-(4-BROMO-1-METHYL-1H-PYRAZOL-5-YL)-4-METHOXYPHENYL]-3-(2,4-DIFLUOROPHENYL)UREA
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
4ZA73QEW2P
839713-36-9
AKOS027255058
APD 125
APD-125
APD125
BCP24992
BDBM50324541
CHEMBL598172
COSPVUFTLGQDQL-UHFFFAOYSA-N
DB12555
DTXSID40232868
N-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-N'-(2,4-difluorophenyl)-Urea
NELOTANSERIN
Nelotanserin (USAN/INN)
Nelotanserin [USAN:INN]
PMID26609882-Compound-36
SCHEMBL2345325
UNII-4ZA73QEW2P
ZINC38239930
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Structure
Formula
C18H15BrF2N4O2
Molecular Weight
437.244
Canonical SMILES
COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C
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InChI
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
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InChIKey
COSPVUFTLGQDQL-UHFFFAOYSA-N
CAS
839713-36-9
Physicochemical Property
logP
4.7804
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
68.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 11683556
SID: 16787737
ChEMBL ID
CHEMBL598172
DrugBank ID
DB12555
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 0.631 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.51 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.631 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 158.49 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NELOTANSERIN )
Drug Name NELOTANSERIN
Indication
Lewy body dementia
Phase 2
Sleep-wake disorder
Discontinued in Phase 2
Target(s)
5-HT 2A receptor (HTR2A)
 Target Info 
Modulator
Drug 2 ( PMID26609882-Compound-36 )
Drug Name PMID26609882-Compound-36
Company ARENA PHARMACEUTICALS, INC. SELVEY, Lee, Alani CARLOS, Marlon V. MAFFUID, Paul SHAN, Yun BETTS, William, L., III GIVEN, Deam, Windate, III HART, Ryan, M. SHAO, Zezhi, Jesse
Target(s)
5-HT 2A receptor (HTR2A)
 Target Info 
Antagonist