ID: ALA4800640

Max Phase: Preclinical

Molecular Formula: C18H18N4O4

Molecular Weight: 354.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C(=O)Oc2cccc3c2[n+]([O-])c2ccccc2[n+]3[O-])CC1

Standard InChI:  InChI=1S/C18H18N4O4/c1-19-9-11-20(12-10-19)18(23)26-16-8-4-7-15-17(16)22(25)14-6-3-2-5-13(14)21(15)24/h2-8H,9-12H2,1H3

Standard InChI Key:  IVITVDSVOFPJEP-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: 354.37

Molecular Weight (Monoisotopic): 354.1328

AlogP: 1.01

#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: 6.68

CX LogP: 0.75

CX LogD: 0.67

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -0.55

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