General Information of the Compound
Compound ID
CP0060689
Compound Name
O-[phenyl(thiophen-3-yl)methyl]hydroxylamine;hydrochloride
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Structure
Formula
C11H12ClNOS
Molecular Weight
241.743
Canonical SMILES
Cl.NOC(c1ccsc1)c1ccccc1
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InChI
InChI=1S/C11H11NOS.ClH/c12-13-11(10-6-7-14-8-10)9-4-2-1-3-5-9;/h1-8,11H,12H2;1H
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InChIKey
FANNOBCKHRYEOQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.1496
Rotatable Bonds
3
Heavy Atom Count
15
Polar Areas
35.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 155552938
ChEMBL ID
CHEMBL4544399
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
IC50 = 3360 nM
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