General Information of the Compound
Compound ID
CP0877724
Compound Name
2-tert-butyl-4-(2-(diethylcarbamoyl)phenyl)-6-(4-(dimethylamino)phenyl)thiopyrylium chloride
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Structure
Formula
C28H35ClN2OS
Molecular Weight
483.121
Canonical SMILES
CCN(CC)C(=O)c1ccccc1-c1cc(-c2ccc(N(C)C)cc2)[s+]c(C(C)(C)C)c1.[Cl-]
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InChI
InChI=1S/C28H35N2OS.ClH/c1-8-30(9-2)27(31)24-13-11-10-12-23(24)21-18-25(32-26(19-21)28(3,4)5)20-14-16-22(17-15-20)29(6)7;/h10-19H,8-9H2,1-7H3;1H/q+1;/p-1
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InChIKey
PTDYHRXQGNLYGR-UHFFFAOYSA-M
Physicochemical Property
logP
4.2127
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
33

"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: 70695355
ChEMBL ID
CHEMBL2087776
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21 Mesocricetus auratus (Golden hamster)  1
1
Km = 13700 nM
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   LI
   LO
   TS