ID: ALA4798811

Max Phase: Preclinical

Molecular Formula: C15H17N3O5

Molecular Weight: 319.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(C)[n+]([O-])c2c(OC(=O)N3CCOCC3)cccc2[n+]1[O-]

Standard InChI:  InChI=1S/C15H17N3O5/c1-10-11(2)18(21)14-12(17(10)20)4-3-5-13(14)23-15(19)16-6-8-22-9-7-16/h3-5H,6-9H2,1-2H3

Standard InChI Key:  DPNTZLOUVRSVQU-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: 319.32

Molecular Weight (Monoisotopic): 319.1168

AlogP: 0.55

#Rotatable Bonds: 1

Polar Surface Area: 92.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.79

CX LogP: -1.03

CX LogD: -1.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.70

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