ID: ALA4748016

Max Phase: Preclinical

Molecular Formula: C12H8N2O3

Molecular Weight: 228.21

Molecule Type: Unknown

Representations

Canonical SMILES:  [O-][n+]1c2ccccc2[n+]([O-])c2c(O)cccc21

Standard InChI:  InChI=1S/C12H8N2O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H

Standard InChI Key:  PSKNAVYZFQCMQE-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: 228.21

Molecular Weight (Monoisotopic): 228.0535

AlogP: 0.97

#Rotatable Bonds: 0

Polar Surface Area: 74.11

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.53

CX Basic pKa: 2.15

CX LogP: 0.88

CX LogD: -0.77

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.35

Np Likeness Score: 0.26

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