General Information of the Compound
Compound ID
CP0010529
Compound Name
GALUNISERTIB
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Synonyms
3OKH1W5LZE
4-(2-(6-Methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo-[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide
4-(2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline-6-carboxamide
4-[2-(6-methylpyridin-2-yl)-4H,5H,6H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide
4-[5,6-Dihydro-2-(6-methyl-2-pyridinyl)-4H-pyrrolo[1,2-b]pyrazol-3-yl]-6-quinolinecarboxamide
700874-72-2
AK-79916
Galunisertib
Galunisertib (LY2157299)
LY 2157299
LY-2157299
LY2157299
UNII-3OKH1W5LZE
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Structure
Formula
C22H19N5O
Molecular Weight
369.428
Canonical SMILES
Cc1cccc(n1)-c1nn2CCCc2c1-c1ccnc2ccc(cc12)C(N)=O
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InChI
InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
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InChIKey
IVRXNBXKWIJUQB-UHFFFAOYSA-N
CAS
700874-72-2
Physicochemical Property
logP
3.51382
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
86.69
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 10090485
SID: 15077613
ChEMBL ID
CHEMBL2364611
DrugBank ID
DB11911
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  5
1
IC50 = 4.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 51 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 69.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 119 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
IC50 = 129 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 126.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000150 HaCaT
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 56 nM
2 IC50 = 170 nM
Protein ID: PT04556, TGF-beta receptor type-1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000245 4T1
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 > 100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LY2157299 )
Drug Name LY2157299
Company Eli Lilly
Indication
Arteriosclerosis
Phase 2/3
Non-small-cell lung cancer
Phase 2/3
Hepatocellular carcinoma
Phase 2
Solid tumour/cancer
Phase 1/2
Glioma
Phase 1/2
Pancreatic cancer
Phase 1
Target(s)
TGF-beta receptor type I (TGFBR1)
 Target Info 
Modulator
Transforming growth factor beta 1 (TGFB1)
 Target Info 
Inhibitor