General Information of the Compound
Compound ID
CP0425563
Compound Name
US9266877, 24
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Structure
Formula
C34H25N7O3S
Molecular Weight
611.687
Canonical SMILES
OC(=O)c1nc(ccc1-c1cnn(Cc2cccc(c2)C#N)c1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C34H25N7O3S/c35-16-21-5-3-6-22(15-21)18-41-19-24(17-36-41)25-11-12-30(38-31(25)33(43)44)40-14-13-23-7-4-8-26(27(23)20-40)32(42)39-34-37-28-9-1-2-10-29(28)45-34/h1-12,15,17,19H,13-14,18,20H2,(H,43,44)(H,37,39,42)
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InChIKey
YGDQXXYIDGSSFU-UHFFFAOYSA-N
Physicochemical Property
logP
5.98798
Rotatable Bonds
7
Heavy Atom Count
45
Polar Areas
137.03
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
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: 71553727
SID: 163553497
ChEMBL ID
CHEMBL3916278
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 > 1000 nM
   TI
   LI
   LO
   TS