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

ID: ALA4743618

Chembl Id: CHEMBL4743618

PubChem CID: 135126619

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N4O4

Molecular Weight: 423.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)Oc2cccc3c2[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]3[O-])CC1

Standard InChI:  InChI=1S/C18H16Cl2N4O4/c1-21-5-7-22(8-6-21)18(25)28-16-4-2-3-13-17(16)24(27)15-10-12(20)11(19)9-14(15)23(13)26/h2-4,9-10H,5-8H2,1H3

Standard InChI Key:  DMVKJBJUYUGEFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4743618

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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: 423.26

Molecular Weight (Monoisotopic): 422.0549

AlogP: 2.31

#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: 6.71

CX LogP: 1.96

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.34

Np Likeness Score: -0.66

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