ID: ALA4785778

Max Phase: Preclinical

Molecular Formula: C10H10N2O3

Molecular Weight: 206.20

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C10H10N2O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3

Standard InChI Key:  JYGWETSEFAJYOT-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: 206.20

Molecular Weight (Monoisotopic): 206.0691

AlogP: 0.43

#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: 5.55

CX Basic pKa: 2.01

CX LogP: -0.84

CX LogD: -2.43

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.50

Np Likeness Score: 0.35

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