General Information of the Compound
Compound ID
CP0513135
Compound Name
(2S)-1-[6-[4-(3-chlorophenyl)piperazin-1-yl]hexanoyl]pyrrolidine-2-carboxamide
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Structure
Formula
C21H31ClN4O2
Molecular Weight
406.958
Canonical SMILES
NC(=O)[C@@H]1CCCN1C(=O)CCCCCN1CCN(CC1)c1cccc(Cl)c1
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InChI
InChI=1S/C21H31ClN4O2/c22-17-6-4-7-18(16-17)25-14-12-24(13-15-25)10-3-1-2-9-20(27)26-11-5-8-19(26)21(23)28/h4,6-7,16,19H,1-3,5,8-15H2,(H2,23,28)/t19-/m0/s1
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InChIKey
JMZHZPZZWCREMV-IBGZPJMESA-N
Physicochemical Property
logP
2.4987
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
69.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 90654699
ChEMBL ID
CHEMBL3235736
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 = 38 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 = 478 nM
   TI
   LI
   LO
   TS