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4-[6-Chloro-3-(2-fluoro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine

ID: ALA136468

PubChem CID: 10809335

Max Phase: Preclinical

Molecular Formula: C22H26ClFN2

Molecular Weight: 372.92

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CC(c3ccccc3F)c3ccc(Cl)cc32)CC1(C)C

Standard InChI:  InChI=1S/C22H26ClFN2/c1-22(2)14-26(11-10-25(22)3)21-13-18(17-6-4-5-7-20(17)24)16-9-8-15(23)12-19(16)21/h4-9,12,18,21H,10-11,13-14H2,1-3H3

Standard InChI Key:  BEJFETGIBLFMPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.3375   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   -3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -3.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   -3.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792   -5.8042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083   -3.3375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8125   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750   -2.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -6.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -7.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -7.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  4  1  0
  4  1  1  0
  5  1  1  0
  6  4  1  0
  7 14  1  0
  8 10  1  0
  9  2  1  0
 10  3  1  0
 11  5  2  0
 12  1  2  0
 13  3  1  0
 14 13  1  0
 15  9  1  0
 16 12  1  0
 17 16  2  0
 18 15  1  0
 19 16  1  0
 20  7  1  0
 21  8  1  0
 22  8  1  0
 23  9  2  0
 24 15  2  0
 25 23  1  0
 26 25  2  0
  2  6  1  0
 11 17  1  0
  8  7  1  0
 24 26  1  0
M  END

Associated Targets(non-human)

Drd1 Dopamine D1 receptor (1900 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd2 Dopamine D2 receptor (7893 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Adrenergic receptor alpha-1 (5652 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Drd1 Dopamine receptors; D1 & D2 (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 372.92Molecular Weight (Monoisotopic): 372.1769AlogP: 5.08#Rotatable Bonds: 2
Polar Surface Area: 6.48Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.16CX LogP: 5.17CX LogD: 4.34
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: -0.37

References

1. Bøgesø KP, Arnt J, Frederiksen K, Hansen HO, Hyttel J, Pedersen H..  (1995)  Enhanced D1 affinity in a series of piperazine ring substituted 1-piperazino-3-arylindans with potential atypical antipsychotic activity.,  38  (22): [PMID:7473566] [10.1021/jm00022a004]

Source