General Information of the Compound
Compound ID
CP0470432
Compound Name
3-(2-(2-ethylhydrazinyl)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
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Structure
Formula
C15H18N4O4
Molecular Weight
318.333
Canonical SMILES
CCNNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
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InChI
InChI=1S/C15H18N4O4/c1-4-16-18-11-10(13(21)14(11)22)17-9-7-5-6-8(12(9)20)15(23)19(2)3/h5-7,16-18,20H,4H2,1-3H3
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InChIKey
ZYRIOBKOTABVBV-UHFFFAOYSA-N
Physicochemical Property
logP
0.37
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
110.77
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
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: 45485721
SID: 99308622
ChEMBL ID
CHEMBL577738
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: PT01013, C-X-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 5490 nM
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