2-(4-((3-(4-(3-aminopropylamino)butylamino)propylamino)methyl)phenoxy)naphthalene-1,4-dione tetrakis(trifluoroacetate salt)

ID: ALA2179001

PubChem CID: 71450090

Max Phase: Preclinical

Molecular Formula: C29H37F3N4O5

Molecular Weight: 464.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C27H36N4O3.C2HF3O2/c28-13-5-16-29-14-3-4-15-30-17-6-18-31-20-21-9-11-22(12-10-21)34-26-19-25(32)23-7-1-2-8-24(23)27(26)33;3-2(4,5)1(6)7/h1-2,7-12,19,29-31H,3-6,13-18,20,28H2;(H,6,7)

Standard InChI Key:  BQLQTJVXHKDLGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  1  2  1  0
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  2  4  2  0
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 40 41  1  0
M  END

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: 464.61

Molecular Weight (Monoisotopic): 464.2787

AlogP: 2.82

#Rotatable Bonds: 16

Polar Surface Area: 105.48

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.75

CX LogP: 1.51

CX LogD: -5.21

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.25

References

1. Lizzi F, Veronesi G, Belluti F, Bergamini C, López-Sánchez A, Kaiser M, Brun R, Krauth-Siegel RL, Hall DG, Rivas L, Bolognesi ML..  (2012)  Conjugation of quinones with natural polyamines: toward an expanded antitrypanosomatid profile.,  55  (23): [PMID:23153330] [10.1021/jm301112z]

Source

Source(1):

• Scientific Literature