ID: ALA4592230

Max Phase: Preclinical

Molecular Formula: C32H28N4O4

Molecular Weight: 532.60

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)N4CCN(Cc5ccccc5)CC4)nc2c31

Standard InChI:  InChI=1S/C32H28N4O4/c1-39-26-13-12-22-27(30(26)40-2)32(38)36-25-11-7-6-10-21(25)23-18-24(33-28(22)29(23)36)31(37)35-16-14-34(15-17-35)19-20-8-4-3-5-9-20/h3-13,18H,14-17,19H2,1-2H3

Standard InChI Key:  RGOLQSXSXLSPLU-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 532.60

Molecular Weight (Monoisotopic): 532.2111

AlogP: 4.57

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.68

CX LogP: 4.05

CX LogD: 3.97

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.67

References

1. Catalano R, Moraca F, Amato J, Cristofari C, Rigo R, Via LD, Rocca R, Lupia A, Maruca A, Costa G, Catalanotti B, Artese A, Pagano B, Randazzo A, Sissi C, Novellino E, Alcaro S..  (2019)  Targeting multiple G-quadruplex-forming DNA sequences: Design, biophysical and biological evaluations of indolo-naphthyridine scaffold derivatives.,  182  [PMID:31446246] [10.1016/j.ejmech.2019.111627]

Source

Source(1):

• Scientific Literature