ID: ALA4795504

Max Phase: Preclinical

Molecular Formula: C17H15N3O4

Molecular Weight: 325.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Oc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-])N1CCCC1

Standard InChI:  InChI=1S/C17H15N3O4/c21-17(18-10-3-4-11-18)24-15-9-5-8-14-16(15)20(23)13-7-2-1-6-12(13)19(14)22/h1-2,5-9H,3-4,10-11H2

Standard InChI Key:  DVUDLLURVGEHHR-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: 325.32

Molecular Weight (Monoisotopic): 325.1063

AlogP: 1.85

#Rotatable Bonds: 1

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: 2.03

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.39

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