General Information of the Compound
Compound ID
CP0439739
Compound Name
2,4-dihydroxy-N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)benzamide
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Structure
Formula
C17H16N2O4
Molecular Weight
312.325
Canonical SMILES
Oc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)c(O)c1
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InChI
InChI=1S/C17H16N2O4/c20-11-2-4-15-14(7-11)10(9-19-15)5-6-18-17(23)13-3-1-12(21)8-16(13)22/h1-4,7-9,19-22H,5-6H2,(H,18,23)
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InChIKey
LHYBYZZZDQQWQH-UHFFFAOYSA-N
Physicochemical Property
logP
2.2572
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
105.58
Hydrogen Bond Donor Count
5
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: 45272402
ChEMBL ID
CHEMBL552172
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: PT05154, Tyrosinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000087 B16 Mus musculus (Mouse)  1
1
IC50 = 42000 nM
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