1-(2-(2,4-dibromophenoxy)ethyl)-4-methylpiperazine Oxalate

ID: ALA2260924

PubChem CID: 76326511

Max Phase: Preclinical

Molecular Formula: C15H20Br2N2O5

Molecular Weight: 378.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCOc2ccc(Br)cc2Br)CC1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C13H18Br2N2O.C2H2O4/c1-16-4-6-17(7-5-16)8-9-18-13-3-2-11(14)10-12(13)15;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  ALGIYCGGZCTOEB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   15.7039   -5.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4169   -5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9939   -5.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7039   -4.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1228   -5.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4169   -6.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092   -6.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   -6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0645   -6.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375   -8.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9198   -6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6375   -6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6385   -5.6666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.2057   -8.1424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.2026   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119   -8.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6284   -7.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6309   -6.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9169   -6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3411   -8.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2  5  2  0
  2  6  1  0
  8  9  1  0
  7  8  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 10 11  1  0
  9 10  1  0
 16 17  1  0
 14 18  1  0
  7 19  1  0
  7 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 378.11

Molecular Weight (Monoisotopic): 375.9786

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 15.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: 3.22

CX LogD: 2.77

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.24

References

1. Ismaiel AM, Gad LM, Ghareib SA, Bamanie FH, Moustafa MA.  (2009)  Synthesis of aryloxyalkylamines as h5-HT1B agonists with potential analgesic activity,  18  (9): [10.1007/s00044-009-9164-1]

Source

Source(1):

• Scientific Literature