General Information of the Compound
Compound ID
CP0561003
Compound Name
US9266877, 86
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Structure
Formula
C38H40N6O3S
Molecular Weight
660.844
Canonical SMILES
Cc1c(cnn1CC1CCC2C[C@@H](C1)C2(C)C)-c1ccc(nc1C(O)=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
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InChI
InChI=1S/C38H40N6O3S/c1-22-29(19-39-44(22)20-23-11-12-25-18-26(17-23)38(25,2)3)27-13-14-33(41-34(27)36(46)47)43-16-15-24-7-6-8-28(30(24)21-43)35(45)42-37-40-31-9-4-5-10-32(31)48-37/h4-10,13-14,19,23,25-26H,11-12,15-18,20-21H2,1-3H3,(H,46,47)(H,40,42,45)/t23?,25?,26-/m1/s1
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InChIKey
OHXHWBFNCAGNLJ-QDQFNNJSSA-N
Physicochemical Property
logP
7.83882
Rotatable Bonds
7
Heavy Atom Count
48
Polar Areas
113.24
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
48

"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: 124037330
ChEMBL ID
CHEMBL4111466
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 = 4 nM
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