ID: ALA4796677

Max Phase: Preclinical

Molecular Formula: C16H20N4O4

Molecular Weight: 332.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(C)[n+]([O-])c2c(OC(=O)N3CCN(C)CC3)cccc2[n+]1[O-]

Standard InChI:  InChI=1S/C16H20N4O4/c1-11-12(2)20(23)15-13(19(11)22)5-4-6-14(15)24-16(21)18-9-7-17(3)8-10-18/h4-6H,7-10H2,1-3H3

Standard InChI Key:  FYRAQXCEEHTGIQ-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: 332.36

Molecular Weight (Monoisotopic): 332.1485

AlogP: 0.47

#Rotatable Bonds: 1

Polar Surface Area: 86.66

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: 6.71

CX LogP: -0.96

CX LogD: -1.05

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.56

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