General Information of the Compound
Compound ID
CP0406072
Compound Name
(13aS)-1,3,9,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
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Structure
Formula
C21H25NO4
Molecular Weight
355.434
Canonical SMILES
COc1cc2CCN3Cc4c(C[C@H]3c2c(OC)c1)cc(OC)cc4OC
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InChI
InChI=1S/C21H25NO4/c1-23-15-7-13-5-6-22-12-17-14(8-16(24-2)10-19(17)25-3)9-18(22)21(13)20(11-15)26-4/h7-8,10-11,18H,5-6,9,12H2,1-4H3/t18-/m0/s1
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InChIKey
HFKSXXFKEYZDQL-SFHVURJKSA-N
Physicochemical Property
logP
3.3765
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
40.16
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 70690498
SID: 163441280
ChEMBL ID
CHEMBL2057445
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 = 14.29 nM
   TI
   LI
   LO
   TS
2
Ki = 7.97 nM
   TI
   LI
   LO
   TS