General Information of the Compound
Compound ID
CP0534243
Compound Name
1,2-bis(4-iodophenyl)guanidine
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Structure
Formula
C13H11I2N3
Molecular Weight
463.06
Canonical SMILES
Ic1ccc(NC(=N)Nc2ccc(I)cc2)cc1
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InChI
InChI=1S/C13H11I2N3/c14-9-1-5-11(6-2-9)17-13(16)18-12-7-3-10(15)4-8-12/h1-8H,(H3,16,17,18)
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InChIKey
VRTSVSOJRVUFCQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.35457
Rotatable Bonds
2
Heavy Atom Count
18
Polar Areas
47.91
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
1
Complexity
18

"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: 15340879
ChEMBL ID
CHEMBL4080735
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000196 MDA-MB-468 Homo sapiens (Human)  1
1
Ki = 3 nM
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