General Information of the Compound
Compound ID
CP0510994
Compound Name
N'-(3-methylphenyl)-4-methylsulfonylbenzenesulfonohydrazide
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Structure
Formula
C14H16N2O4S2
Molecular Weight
340.426
Canonical SMILES
Cc1cccc(NNS(=O)(=O)c2ccc(cc2)S(C)(=O)=O)c1
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InChI
InChI=1S/C14H16N2O4S2/c1-11-4-3-5-12(10-11)15-16-22(19,20)14-8-6-13(7-9-14)21(2,17)18/h3-10,15-16H,1-2H3
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InChIKey
NPMKLJOJVTWKPA-UHFFFAOYSA-N
Physicochemical Property
logP
1.70392
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
92.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 118706833
ChEMBL ID
CHEMBL3310843
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 7846 nM
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