General Information of the Compound
Compound ID
CP0568787
Compound Name
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-5-chloro-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
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Structure
Formula
C23H19ClF3N5O2S2
Molecular Weight
554.019
Canonical SMILES
CC(C)(C)c1nc(c(s1)-c1ccnc(N)n1)-c1cc(Cl)cc(NS(=O)(=O)c2cc(F)ccc2F)c1F
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InChI
InChI=1S/C23H19ClF3N5O2S2/c1-23(2,3)21-31-19(20(35-21)15-6-7-29-22(28)30-15)13-8-11(24)9-16(18(13)27)32-36(33,34)17-10-12(25)4-5-14(17)26/h4-10,32H,1-3H3,(H2,28,29,30)
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InChIKey
XSCPRDRGAAQQDB-UHFFFAOYSA-N
Physicochemical Property
logP
6.0183
Rotatable Bonds
5
Heavy Atom Count
36
Polar Areas
110.86
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 156441692
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: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 81.4 nM
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