General Information of the Compound
Compound ID
CP0417885
Compound Name
2-Methoxy-10-allyl-11-hydroxy-N-methylaporphine
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Structure
Formula
C21H23NO2
Molecular Weight
321.42
Canonical SMILES
COc1cc2CCN(C)[C@@H]3Cc4ccc(CC=C)c(O)c4-c(c1)c23
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InChI
InChI=1S/C21H23NO2/c1-4-5-13-6-7-14-11-18-19-15(8-9-22(18)2)10-16(24-3)12-17(19)20(14)21(13)23/h4,6-7,10,12,18,23H,1,5,8-9,11H2,2-3H3/t18-/m1/s1
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InChIKey
NZGYOYHJUVTVOA-GOSISDBHSA-N
Physicochemical Property
logP
3.8814
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
32.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 46180259
SID: 96033244
ChEMBL ID
CHEMBL603752
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 144 nM
   TI
   LI
   LO
   TS
Protein ID: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS