General Information of the Compound
Compound ID
CP0395851
Compound Name
(2Z)-2-[(1-benzylindol-3-yl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one
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Structure
Formula
C24H17NO4
Molecular Weight
383.403
Canonical SMILES
Oc1cc2O\C(=C/c3cn(Cc4ccccc4)c4ccccc34)C(=O)c2c(O)c1
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InChI
InChI=1S/C24H17NO4/c26-17-11-20(27)23-21(12-17)29-22(24(23)28)10-16-14-25(13-15-6-2-1-3-7-15)19-9-5-4-8-18(16)19/h1-12,14,26-27H,13H2/b22-10-
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InChIKey
ODKHXTFNHWFZMP-YVNNLAQVSA-N
Physicochemical Property
logP
4.717
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
71.69
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 69003097
ChEMBL ID
CHEMBL3263907
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: PT03217, ATP-binding cassette sub-family C member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 12200 nM
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