6-((2-((2-((2-((2-aminoethyl)amino)ethyl)amino)ethyl)amino)ethyl)amino)-2-(2-(dimethylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA5291106

Max Phase: Preclinical

Molecular Formula: C24H37N7O2

Molecular Weight: 455.61

Names and Identifiers

Canonical SMILES:  CN(C)CCN1C(=O)c2cccc3c(NCCNCCNCCNCCN)ccc(c23)C1=O

Standard InChI:  InChI=1S/C24H37N7O2/c1-30(2)16-17-31-23(32)19-5-3-4-18-21(7-6-20(22(18)19)24(31)33)29-15-14-28-13-12-27-11-10-26-9-8-25/h3-7,26-29H,8-17,25H2,1-2H3

Standard InChI Key:  CFGIAFGDDOOICE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -6.3920   -1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8044   -2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8044    2.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 27 28  1  0
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  1 30  1  0
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 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5291106

   ---

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: 455.61

Molecular Weight (Monoisotopic): 455.3009

AlogP: 0.14

#Rotatable Bonds: 15

Polar Surface Area: 114.76

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: -0.49

CX LogD: -5.38

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.86

References

1. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source

Source(1):

• Scientific Literature