General Information of the Compound
Compound ID
CP0249982
Compound Name
N'-(4-bromophenyl)-3,3-difluoro-2-oxo-1H-indole-5-sulfonohydrazide
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Structure
Formula
C14H10BrF2N3O3S
Molecular Weight
418.219
Canonical SMILES
FC1(F)C(=O)Nc2ccc(cc12)S(=O)(=O)NNc1ccc(Br)cc1
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InChI
InChI=1S/C14H10BrF2N3O3S/c15-8-1-3-9(4-2-8)19-20-24(22,23)10-5-6-12-11(7-10)14(16,17)13(21)18-12/h1-7,19-20H,(H,18,21)
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InChIKey
INRDSDRIVSDSPB-UHFFFAOYSA-N
Physicochemical Property
logP
2.7984
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
87.3
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 127027129
ChEMBL ID
CHEMBL3765205
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 = 30.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 52.3 nM