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

ID: ALA5279236

Max Phase: Preclinical

Molecular Formula: C17H32N2

Molecular Weight: 264.46

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H32N2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-19-14-12-18/h7,9,11,19H,5-6,8,10,12-14,18H2,1-4H3/b16-9+,17-11+

Standard InChI Key:  POQNDHUZNJDBML-BTMZFSHUSA-N

Molfile:  

 
     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.3581    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6437   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  6  5  1  0
  7  6  2  0
  7  8  1  0
  9  7  1  0
 10  9  1  0
 11 10  1  0
 12 11  2  0
 12 13  1  0
 14 12  1  0
 15 14  1  0
 16 15  1  0
 17 16  2  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279236

   ---

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: 264.46

Molecular Weight (Monoisotopic): 264.2565

AlogP: 3.95

#Rotatable Bonds: 10

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: 9.66

CX LogP: 3.69

CX LogD: 1.35

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.46

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