General Information of the Compound
Compound ID
CP0441556
Compound Name
US8653100, 69
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Structure
Formula
C27H38ClN3O3S
Molecular Weight
520.139
Canonical SMILES
CCN(CC)S(=O)(=O)NCCOc1ccc2c(c1)C(NCC2(C)C)C1(CCC1)c1ccc(Cl)cc1
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InChI
InChI=1S/C27H38ClN3O3S/c1-5-31(6-2)35(32,33)30-16-17-34-22-12-13-24-23(18-22)25(29-19-26(24,3)4)27(14-7-15-27)20-8-10-21(28)11-9-20/h8-13,18,25,29-30H,5-7,14-17,19H2,1-4H3
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InChIKey
RPXQAUJIAXTUQT-UHFFFAOYSA-N
Physicochemical Property
logP
4.9388
Rotatable Bonds
10
Heavy Atom Count
35
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 66868968
ChEMBL ID
CHEMBL3645990
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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 < 1000 nM
   TI
   LI
   LO
   TS