General Information of the Compound
Compound ID
CP0573355
Compound Name
US9266877, 40
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Structure
Formula
C37H35N7O4S
Molecular Weight
673.799
Canonical SMILES
CN(C)CCOc1ccccc1Cn1cc(cn1)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C37H35N7O4S/c1-42(2)18-19-48-31-12-5-3-8-25(31)21-44-22-26(20-38-44)27-14-15-33(40-34(27)36(46)47)43-17-16-24-9-7-10-28(29(24)23-43)35(45)41-37-39-30-11-4-6-13-32(30)49-37/h3-15,20,22H,16-19,21,23H2,1-2H3,(H,46,47)(H,39,41,45)
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InChIKey
ORMVVIKLYQZJSF-UHFFFAOYSA-N
Physicochemical Property
logP
6.0567
Rotatable Bonds
11
Heavy Atom Count
49
Polar Areas
125.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
49

"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: 71554079
SID: 163553881
ChEMBL ID
CHEMBL3935029
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 = 570 nM
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