ID: ALA4779148

Max Phase: Preclinical

Molecular Formula: C19H20N4O5

Molecular Weight: 384.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCN(C)CC3)c1[n+]2[O-]

Standard InChI:  InChI=1S/C19H20N4O5/c1-20-9-11-21(12-10-20)19(24)28-16-8-4-6-14-18(16)23(26)13-5-3-7-15(27-2)17(13)22(14)25/h3-8H,9-12H2,1-2H3

Standard InChI Key:  FAKJFZDDFOBXLP-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: 384.39

Molecular Weight (Monoisotopic): 384.1434

AlogP: 1.01

#Rotatable Bonds: 2

Polar Surface Area: 95.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.69

CX LogP: 0.60

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.44

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