General Information of the Compound
Compound ID
CP0055332
Compound Name
3-[1-(4-cyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
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Structure
Formula
C27H22N6OS
Molecular Weight
478.581
Canonical SMILES
CC(C)(C(c1ccccc1)c1ccc2c(ncn2c1)-c1ccc(cc1)C#N)C(=O)Nc1nncs1
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InChI
InChI=1S/C27H22N6OS/c1-27(2,25(34)31-26-32-30-17-35-26)23(19-6-4-3-5-7-19)21-12-13-22-24(29-16-33(22)15-21)20-10-8-18(14-28)9-11-20/h3-13,15-17,23H,1-2H3,(H,31,32,34)
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InChIKey
AQWOBUNPESIEIX-UHFFFAOYSA-N
Physicochemical Property
logP
5.52128
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
95.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 24954794
SID: 56252626
ChEMBL ID
CHEMBL2426144
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: PT00967, Glucocorticoid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
EC50 = 140 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM