ID: ALA4760145

Max Phase: Preclinical

Molecular Formula: C16H14N2O5

Molecular Weight: 314.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)COc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-]

Standard InChI:  InChI=1S/C16H14N2O5/c1-2-22-15(19)10-23-14-9-5-8-13-16(14)18(21)12-7-4-3-6-11(12)17(13)20/h3-9H,2,10H2,1H3

Standard InChI Key:  UKCXFJRJSPOSBN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 314.30

Molecular Weight (Monoisotopic): 314.0903

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 89.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.13

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.31

Np Likeness Score: -0.43

References

1. Viktorsson, Elvar Orn, Aesoy, Reidun, Stoa, Sindre, Lekve, Viola, Doskeland, Stein Ove, Herfindal, Lars, Rongved, Pal.  (2021)  New prodrugs and analogs of the phenazine 5,10-dioxide natural products iodinin and myxin promote selective cytotoxicity towards human acute myeloid leukemia cells,  12  (5.0): [PMID:34124675] [10.1039/d1md00020a]

Source

Source(1):

• Scientific Literature