General Information of the Compound
Compound ID
CP0573097
Compound Name
N-[1-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl]-N-hydroxyacetamide
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Structure
Formula
C21H21ClN2O4
Molecular Weight
400.862
Canonical SMILES
COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(C(C)N(O)C(C)=O)c2c1
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InChI
InChI=1S/C21H21ClN2O4/c1-12-20(13(2)24(27)14(3)25)18-11-17(28-4)9-10-19(18)23(12)21(26)15-5-7-16(22)8-6-15/h5-11,13,27H,1-4H3
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InChIKey
XPGBXVMSCIHXTR-UHFFFAOYSA-N
Physicochemical Property
logP
4.59892
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
71.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 15027407
ChEMBL ID
CHEMBL296543
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 830 nM
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