General Information of the Compound
Compound ID
CP0490173
Compound Name
1'-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3H-spiro[2-benzofuran-1,4'-piperidin]-3-one
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Structure
Formula
C20H17N3O4
Molecular Weight
363.373
Canonical SMILES
O=C1OC2(CCN(CC2)c2nc3cc4OCOc4cc3[nH]2)c2ccccc12
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InChI
InChI=1S/C20H17N3O4/c24-18-12-3-1-2-4-13(12)20(27-18)5-7-23(8-6-20)19-21-14-9-16-17(26-11-25-16)10-15(14)22-19/h1-4,9-10H,5-8,11H2,(H,21,22)
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InChIKey
GPZACUUECXJTSU-UHFFFAOYSA-N
Physicochemical Property
logP
2.9577
Rotatable Bonds
1
Heavy Atom Count
27
Polar Areas
76.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"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: 44580222
ChEMBL ID
CHEMBL483040
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: PT01795, Neuropeptide Y receptor type 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000101 L-M(TK-) Mus musculus (Mouse)  1
1
IC50 = 9.3 nM
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