N-(4-aminobutyl)-N-(3-aminopropyl)acetamide

ID: ALA5277812

Max Phase: Preclinical

Molecular Formula: C9H21N3O

Molecular Weight: 187.29

Names and Identifiers

Canonical SMILES:  CC(=O)N(CCCN)CCCCN

Standard InChI:  InChI=1S/C9H21N3O/c1-9(13)12(8-4-6-11)7-3-2-5-10/h2-8,10-11H2,1H3

Standard InChI Key:  OYYYKBDTBANKSJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   -3.2159   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159   -0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277812

   ---

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: 187.29

Molecular Weight (Monoisotopic): 187.1685

AlogP: -0.08

#Rotatable Bonds: 7

Polar Surface Area: 72.35

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: -1.54

CX LogD: -6.22

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: -0.24

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