General Information of the Compound
Compound ID
CP0046082
Compound Name
(2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid
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Structure
Formula
C21H25N5O6
Molecular Weight
443.46
Canonical SMILES
Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
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InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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InChIKey
ZUQBAQVRAURMCL-DOMZBBRYSA-N
CAS
106400-81-1
Physicochemical Property
logP
0.6169
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
187.5
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 135413518
SID: 12014547
ChEMBL ID
CHEMBL34412
DrugBank ID
DB12769
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: PT01873, Trifunctional purine biosynthetic protein adenosine-3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000423 IGROV-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 5.77 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000220 KB
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 14000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 6 nM
2 Ki = 60 nM
3 Ki = 130 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000108 CCRF-CEM
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 15.2 nM
   TI
   LI
   LO
   TS
2
IC50 = 15.78496369 nM
   TI
   LI
   LO
   TS