ID: ALA4743637

Max Phase: Preclinical

Molecular Formula: C19H19N3O4

Molecular Weight: 353.38

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(cc1C)[n+]([O-])c1c(OC(=O)N3CCCC3)cccc1[n+]2[O-]

Standard InChI:  InChI=1S/C19H19N3O4/c1-12-10-15-16(11-13(12)2)22(25)18-14(21(15)24)6-5-7-17(18)26-19(23)20-8-3-4-9-20/h5-7,10-11H,3-4,8-9H2,1-2H3

Standard InChI Key:  OXVJIQFEQGIBBH-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: 353.38

Molecular Weight (Monoisotopic): 353.1376

AlogP: 2.47

#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: 2.76

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -0.49

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