General Information of the Compound
Compound ID
CP0137007
Compound Name
US9090625, 1
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Structure
Formula
C16H12N4S
Molecular Weight
292.367
Canonical SMILES
Cc1cccc(n1)-n1nccc1-c1cc2cnccc2s1
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InChI
InChI=1S/C16H12N4S/c1-11-3-2-4-16(19-11)20-13(5-8-18-20)15-9-12-10-17-7-6-14(12)21-15/h2-10H,1H3
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InChIKey
NTOWMPDTXYCCPD-UHFFFAOYSA-N
Physicochemical Property
logP
3.85242
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
43.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 24880911
SID: 50136579
ChEMBL ID
CHEMBL3704648
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 = 23.4 nM
   TI
   LI
   LO
   TS
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
IC50 = 149 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 23.4 nM