General Information of the Compound
Compound ID
CP0578983
Compound Name
(3R,3aS,4S,5R,6R,6aS,9aR)-4-[(E)-2-[5-(2-cyanophenyl)pyridin-2-yl]ethenyl]-N,3,5,6-tetramethyl-1-oxo-3,3a,4,5,6,6a,7,9-octahydrofuro[3,4-d]isoindole-8-carboxamide
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Structure
Formula
C29H32N4O3
Molecular Weight
484.6
Canonical SMILES
CNC(=O)N1C[C@H]2[C@H](C)[C@@H](C)[C@H](\C=C\c3ccc(cn3)-c3ccccc3C#N)[C@@H]3[C@@H](C)OC(=O)[C@]23C1
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InChI
InChI=1S/C29H32N4O3/c1-17-18(2)25-15-33(28(35)31-4)16-29(25)26(19(3)36-27(29)34)23(17)12-11-22-10-9-21(14-32-22)24-8-6-5-7-20(24)13-30/h5-12,14,17-19,23,25-26H,15-16H2,1-4H3,(H,31,35)/b12-11+/t17-,18-,19-,23+,25+,26+,29-/m1/s1
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InChIKey
KCVUIRWXVLSUPE-SXBLFBATSA-N
Physicochemical Property
logP
4.35458
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
95.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 166632192
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: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 50000 nM
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Protein ID: PT01871, Proteinase-activated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7 nM
   TI
   LI
   LO
   TS