General Information of the Compound
Compound ID
CP0564122
Compound Name
US9469631, 127
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Structure
Formula
C22H25N3O4
Molecular Weight
395.459
Canonical SMILES
C=CCOC(=O)N1CCC(CC1)N(C1CC1)C(=O)c1ccc(cc1)-c1cnco1
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InChI
InChI=1S/C22H25N3O4/c1-2-13-28-22(27)24-11-9-19(10-12-24)25(18-7-8-18)21(26)17-5-3-16(4-6-17)20-14-23-15-29-20/h2-6,14-15,18-19H,1,7-13H2
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InChIKey
WCDXCFCYJJGZMM-UHFFFAOYSA-N
Physicochemical Property
logP
3.7332
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
75.88
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 89995563
ChEMBL ID
CHEMBL3959129
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 = 102 nM
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