General Information of the Compound
Compound ID
CP0954754
Compound Name
1-(3-(4-(2-fluoro-4-methoxyphenoxy)piperidin-1-yl)-2-(isopropylamino)-7,8-dihydropyrido[3,4-b]pyrazin-6(5H)-yl)ethanone trifluoroacetic acid
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Structure
Formula
C26H33F4N5O5
Molecular Weight
571.572
Canonical SMILES
COc1ccc(OC2CCN(c3nc4c(nc3NC(C)C)CCN(C(C)=O)C4)CC2)c(F)c1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C24H32FN5O3.C2HF3O2/c1-15(2)26-23-24(28-21-14-30(16(3)31)12-9-20(21)27-23)29-10-7-17(8-11-29)33-22-6-5-18(32-4)13-19(22)25;3-2(4,5)1(6)7/h5-6,13,15,17H,7-12,14H2,1-4H3,(H,26,27);(H,6,7)
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InChIKey
DSQNIDJOADQANC-UHFFFAOYSA-N
Physicochemical Property
logP
4.0303
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
117.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
40

"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: 155549463
ChEMBL ID
CHEMBL4538364
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: PT06269, G-protein coupled receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 62500 nM
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