General Information of the Compound
Compound ID
CP0532177
Compound Name
N-(2-ethylphenyl)-8-hydroxy-2-iminochromene-3-carboxamide
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Structure
Formula
C18H16N2O3
Molecular Weight
308.337
Canonical SMILES
CCc1ccccc1NC(=O)c1cc2cccc(O)c2oc1=N
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InChI
InChI=1S/C18H16N2O3/c1-2-11-6-3-4-8-14(11)20-18(22)13-10-12-7-5-9-15(21)16(12)23-17(13)19/h3-10,19,21H,2H2,1H3,(H,20,22)
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InChIKey
FBLLKFLWMBUJCR-UHFFFAOYSA-N
Physicochemical Property
logP
3.43257
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
86.32
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 19573936
ChEMBL ID
CHEMBL4642187
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000237 22Rv1 Homo sapiens (Human)  1
1
IC50 = 8100 nM
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