General Information of the Compound
Compound ID
CP0673035
Compound Name
3-((4-bromo-2-((2-carbamimidoylhydrazono)methyl)phenoxy)methyl)benzoic acid
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Structure
Formula
C16H15BrN4O3
Molecular Weight
391.225
Canonical SMILES
N=C(N)N/N=C/c1cc(Br)ccc1OCc1cccc(C(=O)O)c1
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InChI
InChI=1S/C16H15BrN4O3/c17-13-4-5-14(12(7-13)8-20-21-16(18)19)24-9-10-2-1-3-11(6-10)15(22)23/h1-8H,9H2,(H,22,23)(H4,18,19,21)/b20-8+
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InChIKey
VTEVXISKMNHGCW-DNTJNYDQSA-N
Physicochemical Property
logP
2.54327
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
120.79
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 16728620
ChEMBL ID
CHEMBL239153
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 = 39000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 39084.09 nM