General Information of the Compound
Compound ID
CP0853394
Compound Name
3-(3-(4-(2,4-difluorophenoxy)piperidin-1-yl)-2-(isopropylamino)-7,8-dihydropyrido [3,4-b]pyrazin-6(5H)-yl)-3-oxopropanenitrile trifluoroacetic acid
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Structure
Formula
C26H29F5N6O4
Molecular Weight
584.546
Canonical SMILES
CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CN(C(=O)CC#N)CC2.O=C(O)C(F)(F)F
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InChI
InChI=1S/C24H28F2N6O2.C2HF3O2/c1-15(2)28-23-24(30-20-14-32(22(33)5-9-27)12-8-19(20)29-23)31-10-6-17(7-11-31)34-21-4-3-16(25)13-18(21)26;3-2(4,5)1(6)7/h3-4,13,15,17H,5-8,10-12,14H2,1-2H3,(H,28,29);(H,6,7)
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InChIKey
KEKSXQQCFQHJRZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.05458
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
131.68
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: 155528397
ChEMBL ID
CHEMBL4460919
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 = 18000 nM
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