General Information of the Compound
Compound ID
CP0350211
Compound Name
2-[[4-(2-cyanopropan-2-yl)-6-(3,3-difluoropyrrolidin-1-yl)pyridin-2-yl]amino]pyridine-4-carbonitrile
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Structure
Formula
C19H18F2N6
Molecular Weight
368.391
Canonical SMILES
CC(C)(C#N)c1cc(Nc2cc(ccn2)C#N)nc(c1)N1CCC(F)(F)C1
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InChI
InChI=1S/C19H18F2N6/c1-18(2,11-23)14-8-16(25-15-7-13(10-22)3-5-24-15)26-17(9-14)27-6-4-19(20,21)12-27/h3,5,7-9H,4,6,12H2,1-2H3,(H,24,25,26)
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InChIKey
OZCJURDLKWBQAU-UHFFFAOYSA-N
Physicochemical Property
logP
3.73846
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
88.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 118725471
ChEMBL ID
CHEMBL3393331
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: PT02542, Mitogen-activated protein kinase kinase kinase 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 193 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14 nM