General Information of the Compound
Compound ID
CP0381272
Compound Name
[5-(2,3-dihydroindol-1-yl)thiophen-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
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Structure
Formula
C23H29N3OS
Molecular Weight
395.572
Canonical SMILES
O=C(N1CCC(CC1)N1CCCCC1)c1ccc(s1)N1CCc2ccccc12
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InChI
InChI=1S/C23H29N3OS/c27-23(25-15-11-19(12-16-25)24-13-4-1-5-14-24)21-8-9-22(28-21)26-17-10-18-6-2-3-7-20(18)26/h2-3,6-9,19H,1,4-5,10-17H2
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InChIKey
DXWUWYKCSMOOOH-UHFFFAOYSA-N
Physicochemical Property
logP
4.5328
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
26.79
Hydrogen Bond Donor Count
0
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: 20940617
ChEMBL ID
CHEMBL2381336
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: PT04108, Atypical chemokine receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3200 nM
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   LI
   LO
   TS