N1,N1-bis(3-(bis(4-fluorobenzyl)amino)propyl)butane-1,4-diamine

ID: ALA4242261

PubChem CID: 145983283

Max Phase: Preclinical

Molecular Formula: C38H46F4N4

Molecular Weight: 634.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(CCCN(Cc1ccc(F)cc1)Cc1ccc(F)cc1)CCCN(Cc1ccc(F)cc1)Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C38H46F4N4/c39-35-13-5-31(6-14-35)27-45(28-32-7-15-36(40)16-8-32)25-3-23-44(22-2-1-21-43)24-4-26-46(29-33-9-17-37(41)18-10-33)30-34-11-19-38(42)20-12-34/h5-20H,1-4,21-30,43H2

Standard InChI Key:  PLIZBZTXWNQWSP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4242261

   ---

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: 634.81

Molecular Weight (Monoisotopic): 634.3659

AlogP: 7.77

#Rotatable Bonds: 20

Polar Surface Area: 35.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 7.60

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -0.52

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