General Information of the Compound
Compound ID
CP0564313
Compound Name
US9266877, 124
    Show/Hide
Structure
Formula
C36H29N5O5S
Molecular Weight
643.725
Canonical SMILES
Cc1c(cc(C(O)=O)n1Cc1ccccc1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
    Show/Hide
InChI
InChI=1S/C36H29N5O5S/c1-21-26(18-29(34(43)44)41(21)19-22-8-3-2-4-9-22)24-14-15-31(38-32(24)35(45)46)40-17-16-23-10-7-11-25(27(23)20-40)33(42)39-36-37-28-12-5-6-13-30(28)47-36/h2-15,18H,16-17,19-20H2,1H3,(H,43,44)(H,45,46)(H,37,39,42)
    Show/Hide
InChIKey
VRCSDEAAFWOOAL-UHFFFAOYSA-N
Physicochemical Property
logP
6.72792
Rotatable Bonds
8
Heavy Atom Count
47
Polar Areas
137.65
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
47

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 89498010
ChEMBL ID
CHEMBL3975856
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 = 57 nM
   TI
   LI
   LO
   TS