ID: ALA5274673

Max Phase: Preclinical

Molecular Formula: C23H35Cl3N4O2

Molecular Weight: 396.54

Representations

Canonical SMILES:  Cl.Cl.Cl.NCCCNCCCCNCCCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C23H32N4O2.3ClH/c24-12-7-16-26-14-2-1-13-25-15-3-4-17-27-22(28)19-10-5-8-18-9-6-11-20(21(18)19)23(27)29;;;/h5-6,8-11,25-26H,1-4,7,12-17,24H2;3*1H

Standard InChI Key:  MDAGTXVDEKRBAE-UHFFFAOYSA-N

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

Properties

Molecular Weight: 396.54

Molecular Weight (Monoisotopic): 396.2525

AlogP: 2.52

#Rotatable Bonds: 13

Polar Surface Area: 87.46

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.77

CX LogP: 1.60

CX LogD: -4.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -0.43

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