General Information of the Compound
Compound ID
CP0410885
Compound Name
1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-7-[4-(2-phenylphenyl)piperazin-1-yl]heptan-1-one
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Structure
Formula
C32H44N4O3
Molecular Weight
532.729
Canonical SMILES
O=C(CCCCCCN1CCN(CC1)c1ccccc1-c1ccccc1)N1CCC[C@H]1C(=O)N1CCOCC1
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InChI
InChI=1S/C32H44N4O3/c37-31(36-18-10-15-30(36)32(38)35-23-25-39-26-24-35)16-6-1-2-9-17-33-19-21-34(22-20-33)29-14-8-7-13-28(29)27-11-4-3-5-12-27/h3-5,7-8,11-14,30H,1-2,6,9-10,15-26H2/t30-/m0/s1
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InChIKey
JIGXZCWHGSVDQG-PMERELPUSA-N
Physicochemical Property
logP
4.2759
Rotatable Bonds
10
Heavy Atom Count
39
Polar Areas
56.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
39

"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: 118731359
ChEMBL ID
CHEMBL3409042
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 = 35 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 = 30 nM
   TI
   LI
   LO
   TS