N1-(4-(benzylamino)butyl)-N12-(3-(benzylamino)propyl)dodecane-1,12-diamine

ID: ALA5278877

Max Phase: Preclinical

Molecular Formula: C33H56N4

Molecular Weight: 508.84

Names and Identifiers

Canonical SMILES:  c1ccc(CNCCCCNCCCCCCCCCCCCNCCCNCc2ccccc2)cc1

Standard InChI:  InChI=1S/C33H56N4/c1(2-4-6-8-16-25-35-28-19-29-37-31-33-22-13-10-14-23-33)3-5-7-15-24-34-26-17-18-27-36-30-32-20-11-9-12-21-32/h9-14,20-23,34-37H,1-8,15-19,24-31H2

Standard InChI Key:  LMOFCTVKBRPGDJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278877

   ---

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: 508.84

Molecular Weight (Monoisotopic): 508.4505

AlogP: 6.82

#Rotatable Bonds: 26

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.94

CX LogP: 6.93

CX LogD: -1.50

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.22

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