ID: ALA4756406

Max Phase: Preclinical

Molecular Formula: C16H15N3O5

Molecular Weight: 329.31

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C16H15N3O5/c1-17(2)16(20)24-13-9-5-7-11-15(13)19(22)10-6-4-8-12(23-3)14(10)18(11)21/h4-9H,1-3H3

Standard InChI Key:  WHMKVRXUAXKFJA-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: 329.31

Molecular Weight (Monoisotopic): 329.1012

AlogP: 1.33

#Rotatable Bonds: 2

Polar Surface Area: 92.65

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: 2.24

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.40

Np Likeness Score: -0.24

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