General Information of the Compound
Compound ID
CP0577904
Compound Name
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrazine-2-carboxamide
    Show/Hide
Structure
Formula
C17H20F3N5O2
Molecular Weight
383.374
Canonical SMILES
CN(C)Cc1ccc(cc1)-c1cnc(N)c(n1)C(=O)NCC(O)C(F)(F)F
    Show/Hide
InChI
InChI=1S/C17H20F3N5O2/c1-25(2)9-10-3-5-11(6-4-10)12-7-22-15(21)14(24-12)16(27)23-8-13(26)17(18,19)20/h3-7,13,26H,8-9H2,1-2H3,(H2,21,22)(H,23,27)
    Show/Hide
InChIKey
QBUXGMUZVQIJON-UHFFFAOYSA-N
Physicochemical Property
logP
1.4404
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
104.37
Hydrogen Bond Donor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168293074
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: PT01129, Activin receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 470 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 140 nM