General Information of the Compound
Compound ID
CP0460627
Compound Name
2-(ethylamino)-6-(3-phenylpropanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
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Structure
Formula
C19H23N5O2
Molecular Weight
353.426
Canonical SMILES
CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc1ccccc1
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InChI
InChI=1S/C19H23N5O2/c1-2-21-19-22-15-10-11-24(12-14(15)17(23-19)18(20)26)16(25)9-8-13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3,(H2,20,26)(H,21,22,23)
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InChIKey
VNYPQVUCHQJJKY-UHFFFAOYSA-N
Physicochemical Property
logP
1.5248
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
101.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 71541720
SID: 163540207
ChEMBL ID
CHEMBL2331643
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: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 257 nM
   TI
   LI
   LO
   TS
2
EC50 = 8320 nM
   TI
   LI
   LO
   TS