General Information of the Compound
Compound ID
CP0516224
Compound Name
US9266877, 172
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Structure
Formula
C40H42N6O5S
Molecular Weight
718.88
Canonical SMILES
COCCOC1(Cn2c(C)c(cc2C#N)-c2ccc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)CCCCCC1
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InChI
InChI=1S/C40H42N6O5S/c1-26-31(22-28(23-41)46(26)25-40(51-21-20-50-2)17-7-3-4-8-18-40)29-14-15-35(43-36(29)38(48)49)45-19-16-27-10-9-11-30(32(27)24-45)37(47)44-39-42-33-12-5-6-13-34(33)52-39/h5-6,9-15,22H,3-4,7-8,16-21,24-25H2,1-2H3,(H,48,49)(H,42,44,47)
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InChIKey
ZSPPFPZZYXTXSZ-UHFFFAOYSA-N
Physicochemical Property
logP
7.6091
Rotatable Bonds
11
Heavy Atom Count
52
Polar Areas
142.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
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: 89498328
ChEMBL ID
CHEMBL3924846
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 = 1 nM
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