General Information of the Compound
Compound ID
CP0108240
Compound Name
CAS_132787
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Synonyms
1-(1,4-Benzodioxan-5-yl)-4-(indan-2-yl)piperazine
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1h-inden-2-yl)-piperazine
1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
1-(2,3-dihydro-1H-inden-2-yl)-4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)piperazine
146998-34-7
4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine
AC1L31KI
ACMC-20ehn1
BDBM82564
CHEMBL49247
CTK4C5212
GTPL26
GTPL32
PDSP1_000559
Piperazine,1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)-
S 15535
S-15535
S15535
SCHEMBL1650175
ZINC16050
[3H]S-15535
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Structure
Formula
C21H24N2O2
Molecular Weight
336.435
Canonical SMILES
C1C(Cc2ccccc12)N1CCN(CC1)c1cccc2OCCOc12
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InChI
InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
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InChIKey
QJPPEMXOOWNICQ-UHFFFAOYSA-N
CAS
146998-34-7
Physicochemical Property
logP
2.7472
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
24.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 132787
SID: 14900073
ChEMBL ID
CHEMBL49247
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 = 0.7943 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( S-15535 )
Drug Name S-15535
Indication
Anxiety disorder
Phase 2
Target(s)
5-HT 1A receptor (HTR1A)
 Target Info 
Antagonist