General Information of the Compound
Compound ID
CP0353563
Compound Name
N'-(3-bromophenyl)-5-chloro-N-hydroxythiophene-2-carboximidamide
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Structure
Formula
C11H8BrClN2OS
Molecular Weight
331.622
Canonical SMILES
O\N=C(/Nc1cccc(Br)c1)c1ccc(Cl)s1
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InChI
InChI=1S/C11H8BrClN2OS/c12-7-2-1-3-8(6-7)14-11(15-16)9-4-5-10(13)17-9/h1-6,16H,(H,14,15)
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InChIKey
DKWLMOJOAGADJF-UHFFFAOYSA-N
Physicochemical Property
logP
4.4119
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
44.62
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 166627282
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 = 60 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 29.8 nM