General Information of the Compound
Compound ID
CP0554515
Compound Name
US8772323, 218
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Structure
Formula
C26H32N4O3
Molecular Weight
448.567
Canonical SMILES
CCC1CC(=O)NN=C1c1ccc2nc(oc2c1)-c1cccc(OCCN(CC)C(C)C)c1
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InChI
InChI=1S/C26H32N4O3/c1-5-18-16-24(31)28-29-25(18)19-10-11-22-23(15-19)33-26(27-22)20-8-7-9-21(14-20)32-13-12-30(6-2)17(3)4/h7-11,14-15,17-18H,5-6,12-13,16H2,1-4H3,(H,28,31)
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InChIKey
MCJVHKXPOOEQCI-UHFFFAOYSA-N
Physicochemical Property
logP
4.8541
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
79.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 54591485
SID: 131341280
ChEMBL ID
CHEMBL3926139
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: PT02455, Glucose-dependent insulinotropic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000613 MIN6 Mus musculus (Mouse)  1
1
EC50 = 840 nM
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