ID: ALA4784984

Max Phase: Preclinical

Molecular Formula: C18H19N3O4

Molecular Weight: 341.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN(CC)C(=O)COc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-]

Standard InChI:  InChI=1S/C18H19N3O4/c1-3-19(4-2)17(22)12-25-16-11-7-10-15-18(16)21(24)14-9-6-5-8-13(14)20(15)23/h5-11H,3-4,12H2,1-2H3

Standard InChI Key:  WCMDAUDCNLCNHT-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: 341.37

Molecular Weight (Monoisotopic): 341.1376

AlogP: 1.51

#Rotatable Bonds: 5

Polar Surface Area: 83.42

Molecular Species: NEUTRAL

HBA: 4

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: 0.86

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.80

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