General Information of the Compound
Compound ID
CP0524761
Compound Name
4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
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Structure
Formula
C27H25N5OS
Molecular Weight
467.598
Canonical SMILES
CSc1cccc(NC(=O)N2CCc3nc(nc(c3C2)-c2ccccc2C)-c2cccnc2)c1
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InChI
InChI=1S/C27H25N5OS/c1-18-7-3-4-11-22(18)25-23-17-32(27(33)29-20-9-5-10-21(15-20)34-2)14-12-24(23)30-26(31-25)19-8-6-13-28-16-19/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,29,33)
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InChIKey
WOSIYTYNKICHOR-UHFFFAOYSA-N
Physicochemical Property
logP
5.82612
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
71.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 54583515
ChEMBL ID
CHEMBL1771236
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: PT05244, P2Y purinoceptor 14
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 630 nM
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