General Information of the Compound
Compound ID
CP0894478
Compound Name
(2E)-2-{3,5-dichloro-2-[(4-chlorobenzyl)oxy]benzylidene}hydrazinecarboximidamide
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Structure
Formula
C15H13Cl3N4O
Molecular Weight
371.655
Canonical SMILES
N=C(N)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1
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InChI
InChI=1S/C15H13Cl3N4O/c16-11-3-1-9(2-4-11)8-23-14-10(7-21-22-15(19)20)5-12(17)6-13(14)18/h1-7H,8H2,(H4,19,20,22)/b21-7+
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InChIKey
XRPNYJROVCICCR-QPSGOUHRSA-N
Physicochemical Property
logP
4.04277
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
83.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 16728632
ChEMBL ID
CHEMBL240641
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 = 3100 nM
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