N-(4-hydroxyphenylpropanyl)-spermine

ID: ALA1096289

PubChem CID: 46886661

Max Phase: Preclinical

Molecular Formula: C19H34N4O

Molecular Weight: 334.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCNCCCCNCCCNC(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C19H34N4O/c20-12-6-15-21-13-4-5-14-22-16-7-17-23-19(24)11-10-18-8-2-1-3-9-18/h1-3,8-9,21-22H,4-7,10-17,20H2,(H,23,24)

Standard InChI Key:  GLVZEIGFWZGDFV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.2986   -9.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999  -10.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869  -10.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323  -10.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -9.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -9.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -9.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -9.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705   -9.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -9.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663   -8.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -9.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -9.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282   -9.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447   -9.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570   -9.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -9.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9858   -9.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023   -9.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148   -9.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311   -9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8436   -9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2724   -9.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
  9 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096289

   N-(4-hydroxyphenylpropanyl)-spermine

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: 334.51

Molecular Weight (Monoisotopic): 334.2733

AlogP: 1.43

#Rotatable Bonds: 15

Polar Surface Area: 79.18

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.79

CX LogP: 0.64

CX LogD: -5.86

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: -0.35

References

1. Fleming JJ, England PM..  (2010)  Developing a complete pharmacology for AMPA receptors: a perspective on subtype-selective ligands.,  18  (4): [PMID:20096591] [10.1016/j.bmc.2009.12.072]

Source

Source(1):

• Scientific Literature