4,4'-(5-hydroxy-1,4-dioxo-1,4-dihydronaphthalene-2,3-diyl)bis(N-(3-(dibutylamino)propyl)butanamide)

ID: ALA5280255

Max Phase: Preclinical

Molecular Formula: C40H66N4O5

Molecular Weight: 682.99

Names and Identifiers

Canonical SMILES:  CCCCN(CCCC)CCCNC(=O)CCCC1=C(CCCC(=O)NCCCN(CCCC)CCCC)C(=O)c2c(O)cccc2C1=O

Standard InChI:  InChI=1S/C40H66N4O5/c1-5-9-26-43(27-10-6-2)30-16-24-41-36(46)22-14-18-32-33(40(49)38-34(39(32)48)20-13-21-35(38)45)19-15-23-37(47)42-25-17-31-44(28-11-7-3)29-12-8-4/h13,20-21,45H,5-12,14-19,22-31H2,1-4H3,(H,41,46)(H,42,47)

Standard InChI Key:  NXUOHDSXCMCQGH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280255

   ---

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: 682.99

Molecular Weight (Monoisotopic): 682.5033

AlogP: 7.23

#Rotatable Bonds: 28

Polar Surface Area: 119.05

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.25

CX Basic pKa: 10.65

CX LogP: 5.31

CX LogD: 2.18

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: 0.05

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