ID: ALA4778147

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N2O5

Molecular Weight: 383.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)COc1cccc2c1[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-]

Standard InChI:  InChI=1S/C16H12Cl2N2O5/c1-2-24-15(21)8-25-14-5-3-4-11-16(14)20(23)13-7-10(18)9(17)6-12(13)19(11)22/h3-7H,2,8H2,1H3

Standard InChI Key:  QNMGLSLMDMGTID-UHFFFAOYSA-N

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

Properties

Molecular Weight: 383.19

Molecular Weight (Monoisotopic): 382.0123

AlogP: 2.51

#Rotatable Bonds: 4

Polar Surface Area: 89.41

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.49

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.30

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