ID: ALA5276010

Max Phase: Preclinical

Molecular Formula: C21H30Cl4N4O2

Molecular Weight: 402.93

Representations

Canonical SMILES:  Cl.Cl.Cl.NCCCNCCCNCCCN1C(=O)c2cccc3c(Cl)ccc(c23)C1=O

Standard InChI:  InChI=1S/C21H27ClN4O2.3ClH/c22-18-8-7-17-19-15(18)5-1-6-16(19)20(27)26(21(17)28)14-4-13-25-12-3-11-24-10-2-9-23;;;/h1,5-8,24-25H,2-4,9-14,23H2;3*1H

Standard InChI Key:  RQQLVZRYORIHQY-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: 402.93

Molecular Weight (Monoisotopic): 402.1823

AlogP: 2.40

#Rotatable Bonds: 11

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: 10.49

CX LogP: 1.16

CX LogD: -3.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.71

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