ID: ALA4799213

Max Phase: Preclinical

Molecular Formula: C18H17N3O5

Molecular Weight: 355.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc2c1[n+]([O-])c1cccc(OC(=O)N3CCCC3)c1[n+]2[O-]

Standard InChI:  InChI=1S/C18H17N3O5/c1-25-14-8-4-6-12-16(14)20(23)13-7-5-9-15(17(13)21(12)24)26-18(22)19-10-2-3-11-19/h4-9H,2-3,10-11H2,1H3

Standard InChI Key:  UJDLQULJDLHLOV-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: 355.35

Molecular Weight (Monoisotopic): 355.1168

AlogP: 1.86

#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: 1.15

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -0.35

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