General Information of the Compound
Compound ID
CP0673032
Compound Name
2-(5-bromo-2-(4-cyanobenzyloxy)benzylidene)hydrazinecarboximidamide
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Structure
Formula
C16H14BrN5O
Molecular Weight
372.226
Canonical SMILES
N#Cc1ccc(COc2ccc(Br)cc2/C=N/NC(=N)N)cc1
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InChI
InChI=1S/C16H14BrN5O/c17-14-5-6-15(13(7-14)9-21-22-16(19)20)23-10-12-3-1-11(8-18)2-4-12/h1-7,9H,10H2,(H4,19,20,22)/b21-9+
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InChIKey
FVGXMBDNWLAUPQ-ZVBGSRNCSA-N
Physicochemical Property
logP
2.71675
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
107.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 16728613
ChEMBL ID
CHEMBL240636
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 = 480 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 479.73 nM