General Information of the Compound
Compound ID
CP0193634
Compound Name
(E)-2-(2-(4-chlorobenzyloxy)-5-bromobenzylidene)-1-(4,5-dihydro-1H-imidazol-2-yl)-1-methylhydrazine
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Structure
Formula
C18H18BrClN4O
Molecular Weight
421.726
Canonical SMILES
CN(\N=C\c1cc(Br)ccc1OCc1ccc(Cl)cc1)C1=NCCN1
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InChI
InChI=1S/C18H18BrClN4O/c1-24(18-21-8-9-22-18)23-11-14-10-15(19)4-7-17(14)25-12-13-2-5-16(20)6-3-13/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)/b23-11+
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InChIKey
RJONEYLWTIRFHR-FOKLQQMPSA-N
Physicochemical Property
logP
3.9064
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
49.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 16728648
ChEMBL ID
CHEMBL240037
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 = 14000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 14125.38 nM