General Information of the Compound
Compound ID
CP0669542
Compound Name
SID89650055
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Structure
Formula
C15H12N6S2
Molecular Weight
340.437
Canonical SMILES
Cc1ccc(-c2csc3ncnc(Sc4nnnn4C)c23)cc1
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InChI
InChI=1S/C15H12N6S2/c1-9-3-5-10(6-4-9)11-7-22-13-12(11)14(17-8-16-13)23-15-18-19-20-21(15)2/h3-8H,1-2H3
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InChIKey
JUNNWNYKUUVREG-UHFFFAOYSA-N
Physicochemical Property
logP
3.34142
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
69.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
23

"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: 9266738
ChEMBL ID
CHEMBL1590625
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: PT04727, Huntingtin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000028 PC-12 Homo sapiens (Human)  4
1
AC50 = 15850 nM
   TI
   LI
   LO
   TS
2
AC50 = 19950 nM
   TI
   LI
   LO
   TS
3
AC50 = 31620 nM
   TI
   LI
   LO
   TS
4
AC50 = 39810 nM
   TI
   LI
   LO
   TS