ID: ALA4756168

Max Phase: Preclinical

Molecular Formula: C17H15N3O5

Molecular Weight: 341.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Oc1cccc2c1[n+]([O-])c1cccc(O)c1[n+]2[O-])N1CCCC1

Standard InChI:  InChI=1S/C17H15N3O5/c21-13-7-3-5-11-15(13)19(23)12-6-4-8-14(16(12)20(11)24)25-17(22)18-9-1-2-10-18/h3-8,21H,1-2,9-10H2

Standard InChI Key:  FTJAXMDSVPIQIB-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: 341.32

Molecular Weight (Monoisotopic): 341.1012

AlogP: 1.56

#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: 1.01

CX LogD: -0.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -0.22

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