General Information of the Compound
Compound ID
CP0198179
Compound Name
1-methyl-6-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo-[1,2-b]pyrazol-3-yl]-1H-benzoimidazole
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Structure
Formula
C20H19N5
Molecular Weight
329.407
Canonical SMILES
Cc1cccc(n1)-c1nn2CCCc2c1-c1ccc2ncn(C)c2c1
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InChI
InChI=1S/C20H19N5/c1-13-5-3-6-16(22-13)20-19(17-7-4-10-25(17)23-20)14-8-9-15-18(11-14)24(2)12-21-15/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3
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InChIKey
SXNCFFITOIFUMU-UHFFFAOYSA-N
Physicochemical Property
logP
3.75342
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
48.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 10359218
SID: 15372258
ChEMBL ID
CHEMBL204966
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: PT01221, TGF-beta receptor type-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 22 nM
   TI
   LI
   LO
   TS
CL000271 Mv1Lu Neovison vison (American mink)  1
1
IC50 = 29 nM
   TI
   LI
   LO
   TS
Protein ID: PT01867, TGF-beta receptor type-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 668 nM
   TI
   LI
   LO
   TS