ACD/Labs02112209462D

 27 30  0  0  0  0  0  0  0  0  1 V2000
   11.3912   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3912   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -8.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -6.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0876   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5430   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5429   -9.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2393   -9.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3910  -10.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -8.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -7.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6949   -7.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8466   -8.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9985   -7.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1503   -8.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3022   -7.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1502   -9.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4539   -8.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3019  -10.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538   -9.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6055  -10.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7574   -9.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6054  -11.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9092  -10.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7571  -12.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9090  -11.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <ID>
CHEBI:189648

> <NAME>
PB28

> <DEFINITION>
A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (σ2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.

> <STAR>
3

> <SYNONYM>
PB-28; PB 28; 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-propyl]piperazine; 1-cyclohexyl-4-[3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl)propyl]piperazine; 1-(3-(5-methoxytetralin-1-yl)propyl)-4-cyclohexylpiperazine

> <IUPAC_NAME>
1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine

> <FORMULA>
C24H38N2O

> <MASS>
370.581

> <MONOISOTOPIC_MASS>
370.29841

> <CHARGE>
0

> <SMILES>
COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1

> <INCHI>
InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3

> <INCHIKEY>
PHRCDWVPTULQMT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
172906-90-0

> <WIKIPEDIA_ACCESSION>
PB-28

> <PUBMED_CITATION>
15322732; 16687172; 16891467; 18178434; 19200007; 19842660; 20021355; 20077462; 21229979; 21684636; 21744858; 22890883; 23399765; 24697311; 25637276; 28086830; 28764962; 29438891; 31994091; 33052254; 33364961; 34783163

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