ID: ALA4778608

Max Phase: Preclinical

Molecular Formula: C15H13N3O5

Molecular Weight: 315.29

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)Oc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-]

Standard InChI:  InChI=1S/C15H13N3O5/c1-16(2)15(20)23-12-8-4-6-10-14(12)18(22)9-5-3-7-11(19)13(9)17(10)21/h3-8,19H,1-2H3

Standard InChI Key:  KPNFMRPBHOBAGG-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: 315.29

Molecular Weight (Monoisotopic): 315.0855

AlogP: 1.03

#Rotatable Bonds: 1

Polar Surface Area: 103.65

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.65

CX Basic pKa: 1.91

CX LogP: 0.60

CX LogD: -1.00

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -0.10

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