General Information of the Compound
Compound ID
CP0535042
Compound Name
2-(3-chloro-4-fluorophenyl)imino-2-(hydroxyamino)-N-[3-(sulfamoylamino)propyl]acetamide
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Formula
C11H15ClFN5O4S
Molecular Weight
367.79
Canonical SMILES
NS(=O)(=O)NCCCNC(=O)C(\Nc1ccc(F)c(Cl)c1)=N\O
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InChI
InChI=1S/C11H15ClFN5O4S/c12-8-6-7(2-3-9(8)13)17-10(18-20)11(19)15-4-1-5-16-23(14,21)22/h2-3,6,16,20H,1,4-5H2,(H,15,19)(H,17,18)(H2,14,21,22)
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InChIKey
NCVCSRHBKQNPOT-UHFFFAOYSA-N
Physicochemical Property
logP
-0.0219
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
145.91
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
23

"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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ChEMBL ID
CHEMBL4761608
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
CL000084 SK-OV-3 Homo sapiens (Human)  1
1
IC50 = 1200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 10300 nM