General Information of the Compound
Compound ID
CP0970645
Compound Name
ethyl(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
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Structure
Formula
C24H33N9O2
Molecular Weight
479.589
Canonical SMILES
CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
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InChI
InChI=1S/C24H33N9O2/c1-5-35-24(34)32-13-16(3)33(17(4)14-32)23-27-11-19-22(28-23)21(30-29-19)18-6-7-20(26-10-18)31-9-8-25-15(2)12-31/h6-7,10-11,15-17,25H,5,8-9,12-14H2,1-4H3,(H,29,30)/t15-,16-,17+/m1/s1
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InChIKey
JWCRFDJCAWSIKY-ZACQAIPSSA-N
Physicochemical Property
logP
2.2685
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
115.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
35

"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: 146478680
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 4.9 nM
   TI
   LI
   LO
   TS
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 212 nM
   TI
   LI
   LO
   TS