General Information of the Compound
Compound ID
CP0160175
Compound Name
1-[(2-bromophenyl)methyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methyltriazole-4-carboxamide
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Structure
Formula
C26H33BrN6O2
Molecular Weight
541.494
Canonical SMILES
COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1
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InChI
InChI=1S/C26H33BrN6O2/c1-20-25(29-30-33(20)19-21-9-3-4-10-22(21)27)26(34)28-13-7-8-14-31-15-17-32(18-16-31)23-11-5-6-12-24(23)35-2/h3-6,9-12H,7-8,13-19H2,1-2H3,(H,28,34)
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InChIKey
YFSQZKVPESKTJY-UHFFFAOYSA-N
Physicochemical Property
logP
3.73812
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
75.52
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 11699516
SID: 16804012
ChEMBL ID
CHEMBL385289
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 = 150 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 61.66 nM
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 32.36 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 91.2 nM
   TI
   LI
   LO
   TS