ID: ALA4796076

Max Phase: Preclinical

Molecular Formula: C18H18N2O5

Molecular Weight: 342.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)COc1cccc2c1[n+]([O-])c1cc(C)c(C)cc1[n+]2[O-]

Standard InChI:  InChI=1S/C18H18N2O5/c1-4-24-17(21)10-25-16-7-5-6-13-18(16)20(23)15-9-12(3)11(2)8-14(15)19(13)22/h5-9H,4,10H2,1-3H3

Standard InChI Key:  RLYROCFKRTUBOV-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: 342.35

Molecular Weight (Monoisotopic): 342.1216

AlogP: 1.82

#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: 2.90

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -0.46

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