ID: ALA4588352

Max Phase: Preclinical

Molecular Formula: C31H32N4O3

Molecular Weight: 508.62

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C)Cc1c(OCC(=O)NCC2CCCN2CC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13

Standard InChI:  InChI=1S/C31H32N4O3/c1-4-34-15-7-8-20(34)17-33-27(36)18-38-26-12-11-25-28(24(26)16-19(2)3)23-13-14-32-29-21-9-5-6-10-22(21)31(37)35(25)30(23)29/h5-6,9-14,20H,2,4,7-8,15-18H2,1,3H3,(H,33,36)

Standard InChI Key:  VBZUJQKOZMSTLZ-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: 508.62

Molecular Weight (Monoisotopic): 508.2474

AlogP: 4.69

#Rotatable Bonds: 8

Polar Surface Area: 75.94

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.68

CX LogP: 4.03

CX LogD: 2.72

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.74

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