General Information of the Compound
Compound ID
CP0460032
Compound Name
US8772297, Y098
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Structure
Formula
C23H31N3O6S2
Molecular Weight
509.65
Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2ccccc2)CC1
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InChI
InChI=1S/C23H31N3O6S2/c1-23(2,3)32-22(27)26-14-12-18(13-15-26)17-24-33(28,29)20-10-7-11-21(16-20)34(30,31)25-19-8-5-4-6-9-19/h4-11,16,18,24-25H,12-15,17H2,1-3H3
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InChIKey
IHJNFDCCTTWUPQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4128
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
121.88
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 53361291
SID: 125263435
ChEMBL ID
CHEMBL3701790
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000271 Mv1Lu Neovison vison (American mink)  1
1
IC50 = 27000 nM
   TI
   LI
   LO
   TS