General Information of the Compound
Compound ID
CP0443651
Compound Name
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
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Structure
Formula
C28H39N7O3
Molecular Weight
521.666
Canonical SMILES
CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(OC)c3)ncc2N(C)C1=O
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InChI
InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-19-10-11-21(24(16-19)38-4)26(36)30-18-12-14-33(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
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InChIKey
PTCKKLKSUNCGCE-JOCHJYFZSA-N
Physicochemical Property
logP
3.5568
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
102.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 122187523
ChEMBL ID
CHEMBL3609310
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: PT01252, Serine/threonine-protein kinase PLK1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.52 nM
   TI
   LI
   LO
   TS