General Information of the Compound
Compound ID
CP0465019
Compound Name
(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one
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Structure
Formula
C28H32N2O5
Molecular Weight
476.573
Canonical SMILES
C[C@@H]1Cc2cc(ccc2C(=O)O1)C1C[C@H]2CN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CCN2C1
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InChI
InChI=1S/C28H32N2O5/c1-16-9-19-10-18(3-4-23(19)28(33)35-16)20-11-21-13-29(7-8-30(21)12-20)14-26(31)22-5-6-24-25(17(22)2)15-34-27(24)32/h3-6,10,16,20-21,26,31H,7-9,11-15H2,1-2H3/t16-,20?,21+,26+/m1/s1
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InChIKey
CZEDAOWAPZKNGB-ALJUOJOWSA-N
Physicochemical Property
logP
2.97392
Rotatable Bonds
4
Heavy Atom Count
35
Polar Areas
79.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 118174494
ChEMBL ID
CHEMBL3975647
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: PT03667, ATP-sensitive inward rectifier potassium channel 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 81.43 nM
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