General Information of the Compound
Compound ID
CP0491902
Compound Name
US9266877, 72
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Structure
Formula
C37H33N7O6S2
Molecular Weight
735.848
Canonical SMILES
OC(=O)c1nc(ccc1-c1cnn(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C37H33N7O6S2/c45-35(41-37-39-30-9-2-3-10-31(30)51-37)28-8-5-7-24-14-15-42(23-29(24)28)33-13-12-27(34(40-33)36(46)47)26-20-38-43(22-26)21-25-6-1-4-11-32(25)52(48,49)44-16-18-50-19-17-44/h1-13,20,22H,14-19,21,23H2,(H,46,47)(H,39,41,45)
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InChIKey
QOPPDAFHRPLEHJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.1372
Rotatable Bonds
9
Heavy Atom Count
52
Polar Areas
159.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
Complexity
52

"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: 89498434
ChEMBL ID
CHEMBL3950490
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: PT03682, Bcl-2-like protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000861 FL5.12 Mus musculus (Mouse)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS