ID: ALA5276072

Max Phase: Preclinical

Molecular Formula: C16H18N4O2

Molecular Weight: 298.35

Representations

Canonical SMILES:  NCCNc1ccc2c3c(cccc13)C(=O)N(CCN)C2=O

Standard InChI:  InChI=1S/C16H18N4O2/c17-6-8-19-13-5-4-12-14-10(13)2-1-3-11(14)15(21)20(9-7-18)16(12)22/h1-5,19H,6-9,17-18H2

Standard InChI Key:  OGUIKULWHUCRNQ-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: 298.35

Molecular Weight (Monoisotopic): 298.1430

AlogP: 0.77

#Rotatable Bonds: 5

Polar Surface Area: 101.45

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.74

CX LogP: -0.21

CX LogD: -4.10

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.97

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