General Information of the Compound
Compound ID
CP0443032
Compound Name
US8912224, 220
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Structure
Formula
C26H28N2O5S
Molecular Weight
480.586
Canonical SMILES
COC(=O)[C@@H](NC(=O)c1cnc(Oc2ccc3O[C@@H](CCc3c2)c2ccccc2)s1)C(C)(C)C
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InChI
InChI=1S/C26H28N2O5S/c1-26(2,3)22(24(30)31-4)28-23(29)21-15-27-25(34-21)32-18-11-13-20-17(14-18)10-12-19(33-20)16-8-6-5-7-9-16/h5-9,11,13-15,19,22H,10,12H2,1-4H3,(H,28,29)/t19-,22+/m0/s1
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InChIKey
GBEVOOIEOFDEAP-SIKLNZKXSA-N
Physicochemical Property
logP
5.3192
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
86.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 71292745
ChEMBL ID
CHEMBL3661903
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: PT06461, Sodium/calcium exchanger 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 600 nM
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