General Information of the Compound
Compound ID
CP0911985
Compound Name
SID99360546
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Structure
Formula
C8H8N6S
Molecular Weight
220.261
Canonical SMILES
NC(=S)NN=Cc1c[nH]c2nccnc12
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InChI
InChI=1S/C8H8N6S/c9-8(15)14-13-4-5-3-12-7-6(5)10-1-2-11-7/h1-4H,(H,11,12)(H3,9,14,15)
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InChIKey
RKAACVFINHZHAL-UHFFFAOYSA-N
Physicochemical Property
logP
0.125
Rotatable Bonds
2
Heavy Atom Count
15
Polar Areas
91.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 135505917
ChEMBL ID
CHEMBL1895069
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: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 25929 nM
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