General Information of the Compound
Compound ID
CP0571119
Compound Name
3-amino-6-[4-[(dimethylamino)methyl]phenyl]-N-ethylpyrazine-2-carboxamide
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Structure
Formula
C16H21N5O
Molecular Weight
299.378
Canonical SMILES
CCNC(=O)c1nc(cnc1N)-c1ccc(CN(C)C)cc1
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InChI
InChI=1S/C16H21N5O/c1-4-18-16(22)14-15(17)19-9-13(20-14)12-7-5-11(6-8-12)10-21(2)3/h5-9H,4,10H2,1-3H3,(H2,17,19)(H,18,22)
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InChIKey
AZEOLEFTUYVGMY-UHFFFAOYSA-N
Physicochemical Property
logP
1.5371
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
84.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 168269813
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 = 230 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 100 nM