3-(1-(4-(piperidin-1-yl)butyl)piperidin-4-yl)-1H-indole dihydrochloride

ID: ALA557584

PubChem CID: 45263428

Max Phase: Preclinical

Molecular Formula: C22H35Cl2N3

Molecular Weight: 339.53

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Cl.c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1

Standard InChI:  InChI=1S/C22H33N3.2ClH/c1-4-12-24(13-5-1)14-6-7-15-25-16-10-19(11-17-25)21-18-23-22-9-3-2-8-20(21)22;;/h2-3,8-9,18-19,23H,1,4-7,10-17H2;2*1H

Standard InChI Key:  SXYHQSKOLZQQPS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   12.5023    5.6364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1749    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    5.4106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2218    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    6.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    7.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084    8.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946    8.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   10.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   10.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0023   11.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770   12.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5919   12.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   11.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0023    5.6364    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 17 18  1  0
 10 20  2  0
 19 20  1  0
 19 21  1  0
 10 22  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 21 26  1  0
 25 26  2  0
M  END

Associated Targets(non-human)

Adra1b Alpha adrenergic receptor 1A and 1B (134 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1b Alpha-1b adrenergic receptor (2470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1a Alpha-1a adrenergic receptor (3346 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 339.53Molecular Weight (Monoisotopic): 339.2674AlogP: 4.61#Rotatable Bonds: 6
Polar Surface Area: 22.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.07CX LogP: 4.01CX LogD: -0.33
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.78Np Likeness Score: -0.68

References

1. Hayashi R, Ohmori E, Isogaya M, Moriwaki M, Kumagai H..  (2006)  Design and synthesis of selective alpha1B adrenoceptor antagonists.,  16  (15): [PMID:16723224] [10.1016/j.bmcl.2006.05.002]

Source