General Information of the Compound
Compound ID
CP0691255
Compound Name
2-(5-bromo-2-(4-nitrobenzyloxy)benzylidene)hydrazinecarboximidamide
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Structure
Formula
C15H14BrN5O3
Molecular Weight
392.213
Canonical SMILES
N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1
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InChI
InChI=1S/C15H14BrN5O3/c16-12-3-6-14(11(7-12)8-19-20-15(17)18)24-9-10-1-4-13(5-2-10)21(22)23/h1-8H,9H2,(H4,17,18,20)/b19-8+
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InChIKey
MGHWQFUDABCMQA-UFWORHAWSA-N
Physicochemical Property
logP
2.75327
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
126.63
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 16728615
ChEMBL ID
CHEMBL395607
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: PT00903, C-C chemokine receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 900 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 899.5 nM