7,8-dichloro-5,10-dioxido-5,10-dihydrophenazine-5,10-diium-2-ol

ID: ALA5169735

Chembl Id: CHEMBL5169735

PubChem CID: 168270097

Max Phase: Preclinical

Molecular Formula: C12H8Cl2N2O3

Molecular Weight: 299.11

Names and Identifiers

Canonical SMILES:  [O-][NH+]1c2ccc(O)cc2[NH+]([O-])c2cc(Cl)c(Cl)cc21

Standard InChI:  InChI=1S/C12H8Cl2N2O3/c13-7-4-11-12(5-8(7)14)16(19)10-3-6(17)1-2-9(10)15(11)18/h1-5,15-17H

Standard InChI Key:  AJGGYMWCALORIZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5169735

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 299.11

Molecular Weight (Monoisotopic): 297.9912

AlogP: 1.70

#Rotatable Bonds: ┄

Polar Surface Area: 75.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.90

CX Basic pKa: ┄

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -0.03

References

1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S..  (2022)  Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease.,  58  [PMID:35189560] [10.1016/j.bmc.2021.116577]

Source

Source(1):

• Scientific Literature