7,8-dimethyl-1-((4-methylpiperazine-1-carbonyl)oxy)phenazine 5,10-dioxide

ID: ALA4745323

Chembl Id: CHEMBL4745323

PubChem CID: 146449659

Max Phase: Preclinical

Molecular Formula: C20H22N4O4

Molecular Weight: 382.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1C)[n+]([O-])c1c(OC(=O)N3CCN(C)CC3)cccc1[n+]2[O-]

Standard InChI:  InChI=1S/C20H22N4O4/c1-13-11-16-17(12-14(13)2)24(27)19-15(23(16)26)5-4-6-18(19)28-20(25)22-9-7-21(3)8-10-22/h4-6,11-12H,7-10H2,1-3H3

Standard InChI Key:  AGHWTJWSGXTWEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745323

   ---

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

Calculated Properties

Molecular Weight: 382.42

Molecular Weight (Monoisotopic): 382.1641

AlogP: 1.62

#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: 6.72

CX LogP: 1.78

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -0.57

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