General Information of the Compound
Compound ID
CP0374327
Compound Name
(R)6-(Phenethyl-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-1-ol
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Structure
Formula
C21H27NO
Molecular Weight
309.453
Canonical SMILES
CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1
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InChI
InChI=1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3
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InChIKey
DEYFWGXTPWNADC-UHFFFAOYSA-N
CAS
87857-27-0
Physicochemical Property
logP
4.2042
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 1240
SID: 14950076
ChEMBL ID
CHEMBL109684
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: PT01005, 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
Ki = 0.5 nM
   TI
   LI
   LO
   TS
2
Ki = 19 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.37 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 54 nM
   TI
   LI
   LO
   TS