General Information of the Compound
Compound ID
CP0061623
Compound Name
8-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-8-azaspiro[4.5]decane-7,9-dione
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Synonyms
08EI0K81OL
21102-94-3
8-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-8-azaspiro(4.5)decane-7,9-dione
8-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-8-azaspiro[4.5]decane-7,9-dione
8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione
8-Azaspiro(4.5)decane-7,9-dione, 8-(2-(4-(2-methox
8-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
BMY-7378
BMY7378
Bmy-7378
CHEMBL13647
UNII-08EI0K81OL
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Structure
Formula
C22H31N3O3
Molecular Weight
385.508
Canonical SMILES
COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
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InChI
InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3
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InChIKey
AYYCFGDXLUPJAQ-UHFFFAOYSA-N
CAS
21102-94-3
Physicochemical Property
logP
2.5266
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
53.09
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 2419
SID: 14878226
ChEMBL ID
CHEMBL13647
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.3715 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  3
1
Ki = 0.3715 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 1.259 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 1.738 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.46 nM
2 Ki = 0.8 nM
3 Ki = 0.9333 nM
4 Ki = 1.259 nM
Protein ID: PT01089, Alpha-1A adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  4
1
Kd = 380.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 380.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 389.05 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 436.52 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 130 nM
2 Ki = 251 nM
3 Ki = 290 nM
4 Ki = 294 nM
5 Ki = 380.19 nM
Protein ID: PT01007, Alpha-1B adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
Ki = 64.57 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 707.95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 69.18 nM
2 Ki = 94.3 nM
3 Ki = 191 nM
4 Ki = 631 nM
Protein ID: PT01004, Alpha-1D adrenergic receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.288 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.778 nM
2 Ki = 1.445 nM
3 Ki = 1.6 nM
4 Ki = 6.3 nM
Clinical Information about the Compound
Drug 1 ( BMY-7378 )
Drug Name BMY-7378
Target(s)
Adrenergic receptor alpha-1D (ADRA1D)
 Target Info 
Inhibitor
Adrenergic receptor alpha-1A (ADRA1A)
 Target Info 
Inhibitor
Adrenergic receptor alpha-1B (ADRA1B)
 Target Info 
Inhibitor
5-HT 1A receptor (HTR1A)
 Target Info 
Inhibitor