General Information of the Compound
Compound ID
CP0494530
Compound Name
bis[(1S)-6,7-dimethoxy-1-[4-(4-nitrophenoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
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Structure
Formula
C47H42N4O11
Molecular Weight
838.87
Canonical SMILES
COc1cc2CCN([C@@H](c3ccc(Oc4ccc(cc4)[N+]([O-])=O)cc3)c2cc1OC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(Oc2ccc(cc2)[N+]([O-])=O)cc1
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InChI
InChI=1S/C47H42N4O11/c1-57-41-25-31-21-23-48(45(39(31)27-43(41)59-3)29-5-13-35(14-6-29)61-37-17-9-33(10-18-37)50(53)54)47(52)49-24-22-32-26-42(58-2)44(60-4)28-40(32)46(49)30-7-15-36(16-8-30)62-38-19-11-34(12-20-38)51(55)56/h5-20,25-28,45-46H,21-24H2,1-4H3/t45-,46-/m0/s1
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InChIKey
IYDYCRSCRZSJEV-ZYBCLOSLSA-N
Physicochemical Property
logP
9.8372
Rotatable Bonds
12
Heavy Atom Count
62
Polar Areas
165.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
62

"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: 155538635
ChEMBL ID
CHEMBL4524624
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)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS