General Information of the Compound
Compound ID
CP0791876
Compound Name
SID24785506
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Structure
Formula
C19H16ClN3OS
Molecular Weight
369.877
Canonical SMILES
NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12
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InChI
InChI=1S/C19H16ClN3OS/c20-17-8-4-2-6-14(17)12-24-18-10-9-13-5-1-3-7-15(13)16(18)11-22-23-19(21)25/h1-11H,12H2,(H3,21,23,25)/b22-11-
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InChIKey
FDESLNIKQJPPOE-JJFYIABZSA-N
Physicochemical Property
logP
4.2393
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
59.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 5499756
ChEMBL ID
CHEMBL1985629
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 ~ 23109.3 nM
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