General Information of the Compound
Compound ID
CP0350361
Compound Name
6-(5-chlorothiophen-2-yl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
    Show/Hide
Structure
Formula
C17H11ClN6S2
Molecular Weight
398.904
Canonical SMILES
Clc1ccc(s1)C1=Nn2c(SC1)nnc2-c1cc(n[nH]1)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C17H11ClN6S2/c18-15-7-6-14(26-15)13-9-25-17-22-21-16(24(17)23-13)12-8-11(19-20-12)10-4-2-1-3-5-10/h1-8H,9H2,(H,19,20)
    Show/Hide
InChIKey
QVEWLOKTIAQSDI-UHFFFAOYSA-N
Physicochemical Property
logP
4.4082
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
71.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 127043886
ChEMBL ID
CHEMBL3828691
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: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000403 CAL-33 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS