General Information of the Compound
Compound ID
CP0461161
Compound Name
1-methyl-6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-1Hbenzoimidazole
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Structure
Formula
C19H17N5
Molecular Weight
315.38
Canonical SMILES
Cn1cnc2ccc(cc12)-c1c2CCCn2nc1-c1ccccn1
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InChI
InChI=1S/C19H17N5/c1-23-12-21-14-8-7-13(11-17(14)23)18-16-6-4-10-24(16)22-19(18)15-5-2-3-9-20-15/h2-3,5,7-9,11-12H,4,6,10H2,1H3
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InChIKey
IOMYOMXAQCULTN-UHFFFAOYSA-N
Physicochemical Property
logP
3.445
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
48.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 10064294
SID: 15049144
ChEMBL ID
CHEMBL204170
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
CL000271 Mv1Lu Neovison vison (American mink)  1
1
IC50 = 8 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 75 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 = 395 nM
   TI
   LI
   LO
   TS