N1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)butane-1,4-diamine

ID: ALA5284258

Max Phase: Preclinical

Molecular Formula: C19H36N2

Molecular Weight: 292.51

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCCN

Standard InChI:  InChI=1S/C19H36N2/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-16-21-15-6-5-14-20/h9,11,13,21H,5-8,10,12,14-16,20H2,1-4H3/b18-11+,19-13+

Standard InChI Key:  XSVVQHKMJPUNSL-NWLVNBMCSA-N

Molfile:  

 
     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -5.3601    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.6189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0748    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 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
  9 18  1  0
  5 19  1  0
  1 20  1  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284258

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 292.51

Molecular Weight (Monoisotopic): 292.2878

AlogP: 4.73

#Rotatable Bonds: 12

Polar Surface Area: 38.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.39

CX LogP: 4.27

CX LogD: -0.79

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.40

Np Likeness Score: 1.26

References

1. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R..  (2017)  Polyamine-based analogs and conjugates as antikinetoplastid agents.,  139  [PMID:28886510] [10.1016/j.ejmech.2017.08.014]

Source

Source(1):

• Scientific Literature