General Information of the Compound
Compound ID
CP0928864
Compound Name
2-(3-(4-((4-(1H-Pyrazol-4-yl)phenyl)amino)-6-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenoxy)-N-(tert-butyl)acetamide
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Structure
Formula
C32H39N7O3
Molecular Weight
569.71
Canonical SMILES
COCC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
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InChI
InChI=1S/C32H39N7O3/c1-21(19-41-5)39-14-13-28-27(18-39)31(35-25-11-9-22(10-12-25)24-16-33-34-17-24)37-30(36-28)23-7-6-8-26(15-23)42-20-29(40)38-32(2,3)4/h6-12,15-17,21H,13-14,18-20H2,1-5H3,(H,33,34)(H,38,40)(H,35,36,37)
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InChIKey
NFRIJJZOOHUYKD-UHFFFAOYSA-N
Physicochemical Property
logP
4.9638
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
117.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
42

"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: 156016112
ChEMBL ID
CHEMBL4642046
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: PT04657, Solute carrier family 2, facilitated glucose transporter member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 = 128 nM
   TI
   LI
   LO
   TS
Protein ID: PT06387, Solute carrier family 2, facilitated glucose transporter member 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  1
1
IC50 = 275 nM
   TI
   LI
   LO
   TS