General Information of the Compound
Compound ID
CP0439135
Compound Name
2-(4-{[(4-Methylphenyl)amino]carbonothioyl}-1-piperazinyl)-8-ethyl-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic Acid
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Structure
Formula
C22H24N6O3S
Molecular Weight
452.54
Canonical SMILES
CCn1cc(C(O)=O)c(=O)c2cnc(nc12)N1CCN(CC1)C(=S)Nc1ccc(C)cc1
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InChI
InChI=1S/C22H24N6O3S/c1-3-26-13-17(20(30)31)18(29)16-12-23-21(25-19(16)26)27-8-10-28(11-9-27)22(32)24-15-6-4-14(2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,32)(H,30,31)
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InChIKey
HBJSEDNMLHOIOR-UHFFFAOYSA-N
Physicochemical Property
logP
2.33702
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
103.59
Hydrogen Bond Donor Count
2
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: 1944172
SID: 96032544
ChEMBL ID
CHEMBL571487
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 16100 nM
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