General Information of the Compound
Compound ID
CP0787797
Compound Name
SID24835408
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Structure
Formula
C19H16N4S
Molecular Weight
332.432
Canonical SMILES
CN(Cc1cccs1)c1nc(-c2cccnc2)nc2ccccc12
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InChI
InChI=1S/C19H16N4S/c1-23(13-15-7-5-11-24-15)19-16-8-2-3-9-17(16)21-18(22-19)14-6-4-10-20-12-14/h2-12H,13H2,1H3
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InChIKey
FTIUOGWFBBKQAY-UHFFFAOYSA-N
Physicochemical Property
logP
4.3897
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
41.91
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 2475524
ChEMBL ID
CHEMBL1333885
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 ~ 20596.2 nM
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