General Information of the Compound
Compound ID
CP0647558
Compound Name
2-(5-chloro-2-(4-chlorobenzyloxy)benzylidene)hydrazinecarboximidamide
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Structure
Formula
C15H14Cl2N4O
Molecular Weight
337.21
Canonical SMILES
N=C(N)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)cc1
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InChI
InChI=1S/C15H14Cl2N4O/c16-12-3-1-10(2-4-12)9-22-14-6-5-13(17)7-11(14)8-20-21-15(18)19/h1-8H,9H2,(H4,18,19,21)/b20-8+
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InChIKey
NWKLJRLZQCJPAE-DNTJNYDQSA-N
Physicochemical Property
logP
3.38937
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
83.49
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 16728629
ChEMBL ID
CHEMBL240639
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 = 600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 602.56 nM