N1-(3-(bis(naphthalen-2-ylmethyl)amino)propyl)butane-1,4-diamine

ID: ALA4251277

PubChem CID: 145984358

Max Phase: Preclinical

Molecular Formula: C29H35N3

Molecular Weight: 425.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCNCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C29H35N3/c30-16-5-6-17-31-18-7-19-32(22-24-12-14-26-8-1-3-10-28(26)20-24)23-25-13-15-27-9-2-4-11-29(27)21-25/h1-4,8-15,20-21,31H,5-7,16-19,22-23,30H2

Standard InChI Key:  RBLXVAIICQUNNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   25.2777  -18.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4251277

   ---

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: 425.62

Molecular Weight (Monoisotopic): 425.2831

AlogP: 5.71

#Rotatable Bonds: 12

Polar Surface Area: 41.29

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.61

CX LogP: 5.09

CX LogD: -0.60

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.55

References

1. Jagu E, Pomel S, Diez-Martinez A, Rascol E, Pethe S, Loiseau PM, Labruère R..  (2018)  Synthesis and antikinetoplastid evaluation of bis(benzyl)spermidine derivatives.,  150  [PMID:29567458] [10.1016/j.ejmech.2018.02.087]

Source

Source(1):

• Scientific Literature