General Information of the Compound
Compound ID
CP0499006
Compound Name
4-(2,6-dimethylphenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
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Structure
Formula
C29H29N5O
Molecular Weight
463.585
Canonical SMILES
CCc1cccc(NC(=O)N2CCc3nc(nc(c3C2)-c2c(C)cccc2C)-c2cccnc2)c1
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InChI
InChI=1S/C29H29N5O/c1-4-21-10-6-12-23(16-21)31-29(35)34-15-13-25-24(18-34)27(26-19(2)8-5-9-20(26)3)33-28(32-25)22-11-7-14-30-17-22/h5-12,14,16-17H,4,13,15,18H2,1-3H3,(H,31,35)
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InChIKey
JLMAYMOTYPBMJB-UHFFFAOYSA-N
Physicochemical Property
logP
5.97504
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
71.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
35

"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: 54586443
ChEMBL ID
CHEMBL1771439
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 = 9 nM
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