ID: ALA4788721

Max Phase: Preclinical

Molecular Formula: C15H12N2O6

Molecular Weight: 316.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)Oc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-]

Standard InChI:  InChI=1S/C15H12N2O6/c1-2-22-15(19)23-12-8-4-6-10-14(12)17(21)9-5-3-7-11(18)13(9)16(10)20/h3-8,18H,2H2,1H3

Standard InChI Key:  XICYYWOYZVDULO-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: 316.27

Molecular Weight (Monoisotopic): 316.0695

AlogP: 1.50

#Rotatable Bonds: 2

Polar Surface Area: 109.64

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.62

CX Basic pKa: 1.89

CX LogP: 1.46

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.25

Np Likeness Score: 0.07

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