3-[3-(3-ethylaminopropylammonium)propylammonium]propyl(2-ethyl)ammonium tetrabromide

ID: ALA101170

PubChem CID: 9829775

Max Phase: Preclinical

Molecular Formula: C14H38Br4N4

Molecular Weight: 258.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.Br.CCNCCCNCCCCNCCCNCC

Standard InChI:  InChI=1S/C14H34N4.4BrH/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2;;;;/h15-18H,3-14H2,1-2H3;4*1H

Standard InChI Key:  MTXDHAUJFBTUTQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 17  0  0  0  0  0  0  0  0999 V2000
    1.2417   -4.6292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -7.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000   -9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -6.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -7.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -5.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -6.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -8.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -7.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -7.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917   -4.9167    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -4.7917    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -4.7292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3 11  1  0
  4  9  1  0
  5 15  1  0
  6  8  1  0
  7 10  1  0
  8  2  1  0
  9  6  1  0
 10  5  1  0
 11  7  1  0
 12  3  1  0
 13  2  1  0
 14  4  1  0
 15 16  1  0
 16 17  1  0
 17 14  1  0
 18 12  1  0
 19 13  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: 258.45

Molecular Weight (Monoisotopic): 258.2783

AlogP: 0.95

#Rotatable Bonds: 15

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.92

CX LogP: 0.12

CX LogD: -7.83

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.33

Np Likeness Score: -0.10

References

1. Saab NH, West EE, Bieszk NC, Preuss CV, Mank AR, Casero RA, Woster PM..  (1993)  Synthesis and evaluation of unsymmetrically substituted polyamine analogues as modulators of human spermidine/spermine-N1-acetyltransferase (SSAT) and as potential antitumor agents.,  36  (20): [PMID:8411017] [10.1021/jm00072a020]

Source

Source(1):

• Scientific Literature