General Information of the Compound
Compound ID
CP0852046
Compound Name
endo-8-(Benzofur-3-ylmethyl)-3-(2,3-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
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Formula
C22H21Cl2NO2
Molecular Weight
402.321
Canonical SMILES
O[C@@]1(c2cccc(Cl)c2Cl)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccccc12
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InChI
InChI=1S/C22H21Cl2NO2/c23-19-6-3-5-18(21(19)24)22(26)10-15-8-9-16(11-22)25(15)12-14-13-27-20-7-2-1-4-17(14)20/h1-7,13,15-16,26H,8-12H2/t15-,16+,22+
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InChIKey
GMEKBIQFYDAEOK-BRLLKYFNSA-N
Physicochemical Property
logP
5.7542
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
36.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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
SID: 56458085
ChEMBL ID
CHEMBL3084517
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 40.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 32.2 nM
   TI
   LI
   LO
   TS