General Information of the Compound
Compound ID
CP0517585
Compound Name
2-(3-(4-((4-(1H-pyrazol-4-yl)phenyl)amino)-6-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)phenoxy)-N-isopropylacetamide
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Structure
Formula
C28H31N7O2
Molecular Weight
497.603
Canonical SMILES
CC(C)NC(=O)COc1cccc(c1)-c1nc2CCN(C)Cc2c(Nc2ccc(cc2)-c2cn[nH]c2)n1
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InChI
InChI=1S/C28H31N7O2/c1-18(2)31-26(36)17-37-23-6-4-5-20(13-23)27-33-25-11-12-35(3)16-24(25)28(34-27)32-22-9-7-19(8-10-22)21-14-29-30-15-21/h4-10,13-15,18H,11-12,16-17H2,1-3H3,(H,29,30)(H,31,36)(H,32,33,34)
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InChIKey
ZLQKLIKDFOCEBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.1686
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
108.06
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 124159111
ChEMBL ID
CHEMBL4634395
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 = 1266 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 = 867 nM
   TI
   LI
   LO
   TS