General Information of the Compound
Compound ID
CP0965598
Compound Name
3-(5-(1-((2-(tert-butyl)thiazol-4-yl)methyl)piperidin-4-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
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Structure
Formula
C26H32N4O3S
Molecular Weight
480.634
Canonical SMILES
CC(C)(C)c1nc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cs1
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InChI
InChI=1S/C26H32N4O3S/c1-26(2,3)25-27-19(15-34-25)14-29-10-8-16(9-11-29)17-4-5-20-18(12-17)13-30(24(20)33)21-6-7-22(31)28-23(21)32/h4-5,12,15-16,21H,6-11,13-14H2,1-3H3,(H,28,31,32)
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InChIKey
IEHXPBDDBXFKDH-UHFFFAOYSA-N
Physicochemical Property
logP
3.5812
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
82.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 139474007
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: PT07271, DNA-binding protein Ikaros
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000362 GripTite 293 MSR Homo sapiens (Human)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT07180, Eukaryotic peptide chain release factor GTP-binding subunit ERF3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000362 GripTite 293 MSR Homo sapiens (Human)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS