General Information of the Compound
Compound ID
CP0918251
Compound Name
3-(4-(4-chloro-2-fluorophenoxy)piperidin-1-yl)-2-(isopropylamino)-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide 2,2,2-trifluoroacetic acid
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Structure
Formula
C26H29ClF4N6O4
Molecular Weight
601.001
Canonical SMILES
CC(C)Nc1nc2cc(C(=O)N(C)C)ncc2nc1N1CCC(Oc2ccc(Cl)cc2F)CC1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C24H28ClFN6O2.C2HF3O2/c1-14(2)28-22-23(30-20-13-27-19(12-18(20)29-22)24(33)31(3)4)32-9-7-16(8-10-32)34-21-6-5-15(25)11-17(21)26;3-2(4,5)1(6)7/h5-6,11-14,16H,7-10H2,1-4H3,(H,28,29);(H,6,7)
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InChIKey
IJHHTYHSBBKGPH-UHFFFAOYSA-N
Physicochemical Property
logP
5.0205
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
120.78
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: 127024697
ChEMBL ID
CHEMBL3718034
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 = 6 nM
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