General Information of the Compound
Compound ID
CP0516222
Compound Name
US9266877, 11
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Structure
Formula
C34H28N6O4S
Molecular Weight
616.703
Canonical SMILES
COc1ccc2nc(NC(=O)c3cccc4CCN(Cc34)c3ccc(-c4cnn(Cc5ccccc5)c4)c(n3)C(O)=O)sc2c1
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InChI
InChI=1S/C34H28N6O4S/c1-44-24-10-12-28-29(16-24)45-34(36-28)38-32(41)26-9-5-8-22-14-15-39(20-27(22)26)30-13-11-25(31(37-30)33(42)43)23-17-35-40(19-23)18-21-6-3-2-4-7-21/h2-13,16-17,19H,14-15,18,20H2,1H3,(H,42,43)(H,36,38,41)
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InChIKey
NPQULOMUJADAKF-UHFFFAOYSA-N
Physicochemical Property
logP
6.1249
Rotatable Bonds
8
Heavy Atom Count
45
Polar Areas
122.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
45

"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: 71553553
SID: 163553319
ChEMBL ID
CHEMBL3933526
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