General Information of the Compound
Compound ID
CP0406073
Compound Name
(13aS)-1,2,3,9,11-pentamethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
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Structure
Formula
C22H27NO5
Molecular Weight
385.46
Canonical SMILES
COc1cc2C[C@@H]3N(CCc4cc(OC)c(OC)c(OC)c34)Cc2c(OC)c1
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InChI
InChI=1S/C22H27NO5/c1-24-15-8-14-9-17-20-13(10-19(26-3)21(27-4)22(20)28-5)6-7-23(17)12-16(14)18(11-15)25-2/h8,10-11,17H,6-7,9,12H2,1-5H3/t17-/m0/s1
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InChIKey
OWQWXZCNCVEPNZ-KRWDZBQOSA-N
Physicochemical Property
logP
3.3851
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
49.39
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 70682088
SID: 163441281
ChEMBL ID
CHEMBL2057446
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 45.45 nM
   TI
   LI
   LO
   TS
2
Ki = 23.76 nM
   TI
   LI
   LO
   TS