General Information of the Compound
Compound ID
CP0470056
Compound Name
US8754233, 4-Benzothiazol-2-yl-5-piperazin-1-yl-2H-pyrazol-3-ylamine
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Structure
Formula
C14H16N6S
Molecular Weight
300.391
Canonical SMILES
Nc1n[nH]c(N2CCNCC2)c1-c1nc2ccccc2s1
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InChI
InChI=1S/C14H16N6S/c15-12-11(13(19-18-12)20-7-5-16-6-8-20)14-17-9-3-1-2-4-10(9)21-14/h1-4,16H,5-8H2,(H3,15,18,19)
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InChIKey
FIJKJYNYFHYOLF-UHFFFAOYSA-N
Physicochemical Property
logP
1.6782
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
82.86
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 66768108
ChEMBL ID
CHEMBL3685692
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: PT04001, Integrin-linked protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 > 25000 nM
   TI
   LI
   LO
   TS