General Information of the Compound
Compound ID
CP0668319
Compound Name
2-(1-(5-bromo-2-(4-chlorobenzyloxy)phenyl)ethylidene)hydrazinecarboximidamide
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Structure
Formula
C16H16BrClN4O
Molecular Weight
395.688
Canonical SMILES
C/C(=N\NC(=N)N)c1cc(Br)ccc1OCc1ccc(Cl)cc1
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InChI
InChI=1S/C16H16BrClN4O/c1-10(21-22-16(19)20)14-8-12(17)4-7-15(14)23-9-11-2-5-13(18)6-3-11/h2-8H,9H2,1H3,(H4,19,20,22)/b21-10+
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InChIKey
TXYAHWSGXNNGSV-UFFVCSGVSA-N
Physicochemical Property
logP
3.88857
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: 9869601
ChEMBL ID
CHEMBL241097
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 = 200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 199.99 nM