ID: ALA5221119

Max Phase: Preclinical

Molecular Formula: C36H24N6O4

Molecular Weight: 604.63

Representations

Canonical SMILES:  O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4c(O)ccc5ccccc45)nc3c2n1

Standard InChI:  InChI=1S/C36H24N6O4/c43-31-17-13-21-5-1-3-7-25(21)27(31)19-37-41-35(45)29-15-11-23-9-10-24-12-16-30(40-34(24)33(23)39-29)36(46)42-38-20-28-26-8-4-2-6-22(26)14-18-32(28)44/h1-20,43-44H,(H,41,45)(H,42,46)/b37-19+,38-20+

Standard InChI Key:  ZRXQPWRGCSZPJV-RIOOQTRLSA-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: 604.63

Molecular Weight (Monoisotopic): 604.1859

AlogP: 6.03

#Rotatable Bonds: 6

Polar Surface Area: 149.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.23

CX Basic pKa: 1.30

CX LogP: 6.41

CX LogD: 6.35

Aromatic Rings: 7

Heavy Atoms: 46

QED Weighted: 0.10

Np Likeness Score: -0.58

References

1. Figueiredo J, Carreira-Barral I, Quesada R, Mergny JL, Cruz C..  (2022)  Synthesis and evaluation of 2,9-disubstituted-1,10-phenanthroline derivatives as G-quadruplex binders.,  73  [PMID:36208542] [10.1016/j.bmc.2022.116971]

Source

Source(1):

• Scientific Literature