1-((4-methylpiperazine-1-carbonyl)oxy)benzo[b]phenazine 5,12-dioxide

ID: ALA4746003

Chembl Id: CHEMBL4746003

PubChem CID: 135134986

Max Phase: Preclinical

Molecular Formula: C22H20N4O4

Molecular Weight: 404.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)Oc2cccc3c2[n+]([O-])c2cc4ccccc4cc2[n+]3[O-])CC1

Standard InChI:  InChI=1S/C22H20N4O4/c1-23-9-11-24(12-10-23)22(27)30-20-8-4-7-17-21(20)26(29)19-14-16-6-3-2-5-15(16)13-18(19)25(17)28/h2-8,13-14H,9-12H2,1H3

Standard InChI Key:  FAYSIKJNTSASMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746003

   ---

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: 404.43

Molecular Weight (Monoisotopic): 404.1485

AlogP: 2.16

#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: 1.74

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.49

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