General Information of the Compound
Compound ID
CP0949832
Compound Name
(2E)-2-(1-{5-bromo-2-[(4-cyanobenzyl)oxy]-3-methoxyphenyl}ethylidene)hydrazinecarboximidamide
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Structure
Formula
C18H18BrN5O2
Molecular Weight
416.279
Canonical SMILES
COc1cc(Br)cc(/C(C)=N/NC(=N)N)c1OCc1ccc(C#N)cc1
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InChI
InChI=1S/C18H18BrN5O2/c1-11(23-24-18(21)22)15-7-14(19)8-16(25-2)17(15)26-10-13-5-3-12(9-20)4-6-13/h3-8H,10H2,1-2H3,(H4,21,22,24)/b23-11+
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InChIKey
JEKXZRYTQDSVHG-FOKLQQMPSA-N
Physicochemical Property
logP
3.11545
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
116.51
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 44439313
ChEMBL ID
CHEMBL241475
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 = 93 nM
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