ID: ALA5220803

Max Phase: Preclinical

Molecular Formula: C28H36N6O6

Molecular Weight: 552.63

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCCNC(=O)c1ccc2ccc3ccc(C(=O)NCCNC(=O)OC(C)(C)C)nc3c2n1

Standard InChI:  InChI=1S/C28H36N6O6/c1-27(2,3)39-25(37)31-15-13-29-23(35)19-11-9-17-7-8-18-10-12-20(34-22(18)21(17)33-19)24(36)30-14-16-32-26(38)40-28(4,5)6/h7-12H,13-16H2,1-6H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)

Standard InChI Key:  OKJASUIQQDPGGK-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: 552.63

Molecular Weight (Monoisotopic): 552.2696

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 160.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.82

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.54

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