General Information of the Compound
Compound ID
CP0516352
Compound Name
US9469631, 126
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Structure
Formula
C26H27N3O4
Molecular Weight
445.519
Canonical SMILES
O=C(OCc1ccccc1)N1CCC(CC1)N(C1CC1)C(=O)c1ccc(cc1)-c1cnco1
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InChI
InChI=1S/C26H27N3O4/c30-25(21-8-6-20(7-9-21)24-16-27-18-33-24)29(22-10-11-22)23-12-14-28(15-13-23)26(31)32-17-19-4-2-1-3-5-19/h1-9,16,18,22-23H,10-15,17H2
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InChIKey
NDUYIGWJKCPCSQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.7474
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
75.88
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 89995561
ChEMBL ID
CHEMBL3922712
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 = 128 nM
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