General Information of the Compound
Compound ID
CP0931200
Compound Name
3-(1-(2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl)piperidine-4-carbonyl)-4-fluorobenzonitrile 2,2,2-trifluoroacetic acid
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Structure
Formula
C25H22F4N6O3
Molecular Weight
530.482
Canonical SMILES
N#Cc1ccc(F)c(C(=O)C2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c1.O=C(O)C(F)(F)F
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InChI
InChI=1S/C23H21FN6O.C2HF3O2/c24-18-4-1-14(12-25)11-17(18)21(31)15-6-9-30(10-7-15)23-22(27-16-2-3-16)28-19-5-8-26-13-20(19)29-23;3-2(4,5)1(6)7/h1,4-5,8,11,13,15-16H,2-3,6-7,9-10H2,(H,27,28);(H,6,7)
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InChIKey
HXNYFXUASVLMRT-UHFFFAOYSA-N
Physicochemical Property
logP
4.34248
Rotatable Bonds
5
Heavy Atom Count
38
Polar Areas
132.1
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 127024552
ChEMBL ID
CHEMBL3715605
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 = 69 nM
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