General Information of the Compound
Compound ID
CP0539136
Compound Name
US9266877, 107
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Structure
Formula
C37H36N4O3S
Molecular Weight
616.787
Canonical SMILES
Cc1c(CC2CCCCC2)cccc1-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C37H36N4O3S/c1-23-26(21-24-9-3-2-4-10-24)12-8-13-27(23)28-17-18-33(39-34(28)36(43)44)41-20-19-25-11-7-14-29(30(25)22-41)35(42)40-37-38-31-15-5-6-16-32(31)45-37/h5-8,11-18,24H,2-4,9-10,19-22H2,1H3,(H,43,44)(H,38,40,42)
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InChIKey
TYVVJJITOAHSEK-UHFFFAOYSA-N
Physicochemical Property
logP
8.30272
Rotatable Bonds
7
Heavy Atom Count
45
Polar Areas
95.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 89498132
ChEMBL ID
CHEMBL3939320
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 = 10 nM
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