General Information of the Compound
Compound ID
CP0931199
Compound Name
3-(4-(2,4-difluorobenzyl)piperazin-1-yl)-2-(isopropylamino)-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide 2,2,2-trifluoroacetic acid
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Structure
Formula
C26H30F5N7O3
Molecular Weight
583.562
Canonical SMILES
CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCN(Cc2ccc(F)cc2F)CC1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C24H29F2N7O.C2HF3O2/c1-15(2)28-22-23(30-21-13-27-20(12-19(21)29-22)24(34)31(3)4)33-9-7-32(8-10-33)14-16-5-6-17(25)11-18(16)26;3-2(4,5)1(6)7/h5-6,11-13,15H,7-10,14H2,1-4H3,(H,28,29);(H,6,7)
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InChIKey
ZDXMYDZKANUJQW-UHFFFAOYSA-N
Physicochemical Property
logP
3.7806
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
114.79
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 127024563
ChEMBL ID
CHEMBL3716707
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 = 40 nM
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