General Information of the Compound
Compound ID
CP0883039
Compound Name
1-[(E)-{[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene}amino]guanidine
    Show/Hide
Structure
Formula
C19H17BrN4O
Molecular Weight
397.276
Canonical SMILES
N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12
    Show/Hide
InChI
InChI=1S/C19H17BrN4O/c20-16-8-9-18(15(10-16)11-23-24-19(21)22)25-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2,(H4,21,22,24)/b23-11+
    Show/Hide
InChIKey
QLKXXQDSDZPRHD-FOKLQQMPSA-N
Physicochemical Property
logP
3.99827
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
83.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 16728626
ChEMBL ID
CHEMBL239998
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 = 1100 nM
   TI
   LI
   LO
   TS