General Information of the Compound
Compound ID
CP0551324
Compound Name
5-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
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Structure
Formula
C19H28N4O3S
Molecular Weight
392.525
Canonical SMILES
CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(O)nc3c2)CC1
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InChI
InChI=1S/C19H28N4O3S/c1-14-6-10-22(11-7-14)12-8-15-3-2-9-23(15)27(25,26)16-4-5-17-18(13-16)21-19(24)20-17/h4-5,13-15H,2-3,6-12H2,1H3,(H2,20,21,24)/t15-/m1/s1
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InChIKey
LGDTYPISRHBAFN-OAHLLOKOSA-N
Physicochemical Property
logP
2.5436
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
89.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 44340882
ChEMBL ID
CHEMBL112150
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: 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 = 57.54 nM
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