General Information of the Compound
Compound ID
CP0900149
Compound Name
3-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-1-(1-ethylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridine
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Structure
Formula
C19H22ClN5O2S2
Molecular Weight
452.005
Canonical SMILES
CCN1CCCC(n2cc(S(=O)(=O)C3=C(Cl)NC4SC=CN34)c3cccnc32)C1
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InChI
InChI=1S/C19H22ClN5O2S2/c1-2-23-8-4-5-13(11-23)25-12-15(14-6-3-7-21-17(14)25)29(26,27)18-16(20)22-19-24(18)9-10-28-19/h3,6-7,9-10,12-13,19,22H,2,4-5,8,11H2,1H3
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InChIKey
HNXCSVZLBCMJNS-UHFFFAOYSA-N
Physicochemical Property
logP
3.239
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
70.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 44433198
ChEMBL ID
CHEMBL392746
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
EC50 = 34 nM
   TI
   LI
   LO
   TS
2
Ki = 0.7 nM
   TI
   LI
   LO
   TS