General Information of the Compound
Compound ID
CP0571683
Compound Name
2-N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1,3,5-triazine-2,4,6-triamine
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Structure
Formula
C18H26Cl2N8
Molecular Weight
425.368
Canonical SMILES
Nc1nc(N)nc(NCCCCCN2CCN(CC2)c2cccc(Cl)c2Cl)n1
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InChI
InChI=1S/C18H26Cl2N8/c19-13-5-4-6-14(15(13)20)28-11-9-27(10-12-28)8-3-1-2-7-23-18-25-16(21)24-17(22)26-18/h4-6H,1-3,7-12H2,(H5,21,22,23,24,25,26)
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InChIKey
CYVSYTNDELGUJS-UHFFFAOYSA-N
Physicochemical Property
logP
2.7472
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
109.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
28

"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: 168290061
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 282 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 343 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8 nM
   TI
   LI
   LO
   TS