6,6'-(5-amino-1,4-dioxo-1,4-dihydronaphthalene-2,3-diyl)bis(N-(3-(4-methylpiperazin-1-yl)propyl)hexanamide)

ID: ALA5283514

Max Phase: Preclinical

Molecular Formula: C38H61N7O4

Molecular Weight: 679.95

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNC(=O)CCCCCC2=C(CCCCCC(=O)NCCCN3CCN(C)CC3)C(=O)c3c(N)cccc3C2=O)CC1

Standard InChI:  InChI=1S/C38H61N7O4/c1-42-22-26-44(27-23-42)20-10-18-40-34(46)16-7-3-5-12-30-31(38(49)36-32(37(30)48)14-9-15-33(36)39)13-6-4-8-17-35(47)41-19-11-21-45-28-24-43(2)25-29-45/h9,14-15H,3-8,10-13,16-29,39H2,1-2H3,(H,40,46)(H,41,47)

Standard InChI Key:  BYFFOGIKOQTEBD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283514

   ---

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: 679.95

Molecular Weight (Monoisotopic): 679.4785

AlogP: 3.35

#Rotatable Bonds: 20

Polar Surface Area: 131.32

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.40

CX LogP: 2.60

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.14

Np Likeness Score: -0.14

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