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

ID: ALA4746007

Chembl Id: CHEMBL4746007

PubChem CID: 135124745

Max Phase: Preclinical

Molecular Formula: C18H16Br2N4O4

Molecular Weight: 512.16

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H16Br2N4O4/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:  VORQZSPYGHODKT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746007

   ---

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: 512.16

Molecular Weight (Monoisotopic): 509.9538

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 86.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.71

CX LogP: 2.29

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: -0.50

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