General Information of the Compound
Compound ID
CP0059583
Compound Name
1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one
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Synonyms
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
2-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
2-[4-[4-(2-PYRIMIDINYL)-1-PIPERAZINYL]BUTYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE-1,1-DIOXIDE
6J9B11MN0K
95847-70-4
BRN 5486134
C19H23N5O3S
CHEMBL8412
DSSTox_CID_25688
DSSTox_GSID_45688
DSSTox_RID_81060
IPSAPIRONE
Ipsapirona
Ipsapirona [Spanish]
Ipsapirone
Ipsapirone [INN:BAN]
Ipsapironum
Ipsapironum [Latin]
NCGC00025315-01
UNII-6J9B11MN0K
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Structure
Formula
C19H23N5O3S
Molecular Weight
401.492
Canonical SMILES
O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
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InChI
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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InChIKey
TZJUVVIWVWFLCD-UHFFFAOYSA-N
CAS
95847-70-4
Physicochemical Property
logP
1.2235
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
86.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 56971
SID: 14903693
ChEMBL ID
CHEMBL8412
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)  2
1
EC50 = 67.61 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 49.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.24 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
Ki = 6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 7.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 3.981 nM
Protein ID: PT01448, 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
IC50 = 8.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 3.4 nM
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
 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 = 14980 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 16800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1406 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1224 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 110 nM
Clinical Information about the Compound
Drug 1 ( Ipsapirone )
Drug Name Ipsapirone
Indication
Anxiety disorder
Terminated
Target(s)
5-HT 1A receptor (HTR1A)
 Target Info 
Agonist