General Information of the Compound
Compound ID
CP0379018
Compound Name
(R)-2-Ethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
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Structure
Formula
C19H21NO3
Molecular Weight
311.381
Canonical SMILES
CCOc1cc2CCN(C)[C@@H]3Cc4ccc(O)c(O)c4-c(c1)c23
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InChI
InChI=1S/C19H21NO3/c1-3-23-13-8-12-6-7-20(2)15-9-11-4-5-16(21)19(22)18(11)14(10-13)17(12)15/h4-5,8,10,15,21-22H,3,6-7,9H2,1-2H3/t15-/m1/s1
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InChIKey
AQIUGBDBNRZYIA-OAHLLOKOSA-N
Physicochemical Property
logP
3.2486
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
52.93
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 44567587
ChEMBL ID
CHEMBL465055
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: PT00957, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 55 nM
   TI
   LI
   LO
   TS
2
Ki = 44 nM
   TI
   LI
   LO
   TS