General Information of the Compound
Compound ID
CP0857809
Compound Name
N-cyclopropyl-3-(4-((2,4-difluorophenyl)difluoromethyl)piperidin-1-yl)pyrido[3,4-b]pyrazin-2-amine
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Structure
Formula
C22H21F4N5
Molecular Weight
431.437
Canonical SMILES
Fc1ccc(C(F)(F)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1
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InChI
InChI=1S/C22H21F4N5/c23-14-1-4-16(17(24)11-14)22(25,26)13-6-9-31(10-7-13)21-20(28-15-2-3-15)29-18-5-8-27-12-19(18)30-21/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,28,29)
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InChIKey
SVIHZHMLYVQANC-UHFFFAOYSA-N
Physicochemical Property
logP
4.8857
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
53.94
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 90038632
ChEMBL ID
CHEMBL3718567
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 = 16 nM
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