General Information of the Compound
Compound ID
CP0772487
Compound Name
SID89650092
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Structure
Formula
C8H5IN6S2
Molecular Weight
376.208
Canonical SMILES
Cn1nnnc1Sc1ncnc2scc(I)c12
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InChI
InChI=1S/C8H5IN6S2/c1-15-8(12-13-14-15)17-7-5-4(9)2-16-6(5)10-3-11-7/h2-3H,1H3
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InChIKey
HVUFAUWNDAFJOR-UHFFFAOYSA-N
Physicochemical Property
logP
1.9706
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
69.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
17

"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: 44825285
SID: 135656071
ChEMBL ID
CHEMBL1554143
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)  3
1
AC50 = 12590 nM
   TI
   LI
   LO
   TS
2
AC50 = 15850 nM
   TI
   LI
   LO
   TS
3
AC50 = 35480 nM
   TI
   LI
   LO
   TS