General Information of the Compound
Compound ID
CP0416582
Compound Name
N-cyclopentyl-2-[3-[6-methyl-4-[4-(1H-pyrazol-4-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenoxy]acetamide
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Structure
Formula
C30H33N7O2
Molecular Weight
523.641
Canonical SMILES
CN1CCc2nc(nc(Nc3ccc(cc3)-c3cn[nH]c3)c2C1)-c1cccc(OCC(=O)NC2CCCC2)c1
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InChI
InChI=1S/C30H33N7O2/c1-37-14-13-27-26(18-37)30(34-24-11-9-20(10-12-24)22-16-31-32-17-22)36-29(35-27)21-5-4-8-25(15-21)39-19-28(38)33-23-6-2-3-7-23/h4-5,8-12,15-17,23H,2-3,6-7,13-14,18-19H2,1H3,(H,31,32)(H,33,38)(H,34,35,36)
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InChIKey
DBMHKZBFBXKEKU-UHFFFAOYSA-N
Physicochemical Property
logP
4.7028
Rotatable Bonds
8
Heavy Atom Count
39
Polar Areas
108.06
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
39

"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: 135357110
ChEMBL ID
CHEMBL4633530
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 = 559 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 = 391 nM
   TI
   LI
   LO
   TS