tert-butyl (4-((3-(bis(naphthalen-2-ylmethyl)amino)propyl)amino)butyl)carbamate

ID: ALA4238355

PubChem CID: 145983229

Max Phase: Preclinical

Molecular Formula: C34H43N3O2

Molecular Weight: 525.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCCCNCCCN(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1

Standard InChI:  InChI=1S/C34H43N3O2/c1-34(2,3)39-33(38)36-21-9-8-19-35-20-10-22-37(25-27-15-17-29-11-4-6-13-31(29)23-27)26-28-16-18-30-12-5-7-14-32(30)24-28/h4-7,11-18,23-24,35H,8-10,19-22,25-26H2,1-3H3,(H,36,38)

Standard InChI Key:  AJBJCLKGBDXIMK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4238355

   ---

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: 525.74

Molecular Weight (Monoisotopic): 525.3355

AlogP: 7.28

#Rotatable Bonds: 13

Polar Surface Area: 53.60

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 6.59

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.18

Np Likeness Score: -0.74

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