General Information of the Compound
Compound ID
CP0511693
Compound Name
(5S,6S,10R,11S)-5-benzyl-6-hydroxy-4,10,11-trimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
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Structure
Formula
C19H25NO6
Molecular Weight
363.41
Canonical SMILES
C[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
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InChI
InChI=1S/C19H25NO6/c1-12-13(2)26-18(23)10-16(21)15(9-14-7-5-4-6-8-14)20(3)17(22)11-25-19(12)24/h4-8,12-13,15-16,21H,9-11H2,1-3H3/t12-,13+,15-,16-/m0/s1
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InChIKey
XLFLWCGFMHRVNS-XRGAULLZSA-N
Physicochemical Property
logP
0.9317
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
93.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 44285926
ChEMBL ID
CHEMBL39957
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001059 P388/VMDRC.04 Mus musculus (Mouse)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS