General Information of the Compound
Compound ID
CP0489961
Compound Name
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
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Structure
Formula
C35H34N4O9
Molecular Weight
654.676
Canonical SMILES
COc1cc2CCN([C@@H](c3ccc(cc3)[N+]([O-])=O)c2cc1OC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C35H34N4O9/c1-45-29-17-23-13-15-36(33(27(23)19-31(29)47-3)21-5-9-25(10-6-21)38(41)42)35(40)37-16-14-24-18-30(46-2)32(48-4)20-28(24)34(37)22-7-11-26(12-8-22)39(43)44/h5-12,17-20,33-34H,13-16H2,1-4H3/t33-,34-/m0/s1
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InChIKey
GTBSLFLOGSBNAI-HEVIKAOCSA-N
Physicochemical Property
logP
6.2526
Rotatable Bonds
8
Heavy Atom Count
48
Polar Areas
146.75
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
48

"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: 155555655
ChEMBL ID
CHEMBL4551621
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: PT05529, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 14200 nM
   TI
   LI
   LO
   TS
2
IC50 > 50000 nM
   TI
   LI
   LO
   TS