General Information of the Compound
Compound ID
CP0478775
Compound Name
US9266877, 141
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Structure
Formula
C37H28N6O3S
Molecular Weight
636.737
Canonical SMILES
OC(=O)c1nc(ccc1-c1cn(Cc2ccccc2)c2ncccc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C37H28N6O3S/c44-35(41-37-39-30-13-4-5-14-31(30)47-37)27-11-6-10-24-17-19-42(21-28(24)27)32-16-15-25(33(40-32)36(45)46)29-22-43(20-23-8-2-1-3-9-23)34-26(29)12-7-18-38-34/h1-16,18,22H,17,19-21H2,(H,45,46)(H,39,41,44)
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InChIKey
LSVXVZQLNGDGSL-UHFFFAOYSA-N
Physicochemical Property
logP
7.2695
Rotatable Bonds
7
Heavy Atom Count
47
Polar Areas
113.24
Hydrogen Bond Donor Count
2
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).

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PubChem ID
CID: 89498610
ChEMBL ID
CHEMBL3901546
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 = 433 nM
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