General Information of the Compound
Compound ID
CP0555834
Compound Name
(1S,3aS,6aR)-5-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
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Structure
Formula
C29H23NO7
Molecular Weight
497.503
Canonical SMILES
COc1ccc(OC)c(c1)N1C(=O)[C@H]2[C@H](OC3([C@H]2C1=O)C(=O)c1ccccc1C3=O)c1ccc(C)cc1
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InChI
InChI=1S/C29H23NO7/c1-15-8-10-16(11-9-15)24-22-23(29(37-24)25(31)18-6-4-5-7-19(18)26(29)32)28(34)30(27(22)33)20-14-17(35-2)12-13-21(20)36-3/h4-14,22-24H,1-3H3/t22-,23-,24-/m1/s1
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InChIKey
OQXSMTYVHUOXHF-WXFUMESZSA-N
Physicochemical Property
logP
3.70732
Rotatable Bonds
4
Heavy Atom Count
37
Polar Areas
99.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
37

"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: 98169705
ChEMBL ID
CHEMBL4754188
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: PT06766, Adenylate cyclase type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1200 nM
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