ID: ALA4294613

Max Phase: Preclinical

Molecular Formula: C18H11F3N4O7S

Molecular Weight: 335.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C17H11N4O4.CHF3O3S/c1-19-14-15(17(23)13-5-3-2-4-12(13)16(14)22)20(18-19)10-6-8-11(9-7-10)21(24)25;2-1(3,4)8(5,6)7/h2-9H,1H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  VEOWJDOIXQVPLY-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 335.30

Molecular Weight (Monoisotopic): 335.0775

AlogP: 1.38

#Rotatable Bonds: 2

Polar Surface Area: 98.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.10

CX LogD: -0.10

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -0.65

References

1. Subedi YP, Alfindee MN, Shrestha JP, Chang CT..  (2018)  Tuning the biological activity of cationic anthraquinone analogues specifically toward Staphylococcus aureus.,  157  [PMID:30130717] [10.1016/j.ejmech.2018.08.018]

Source

Source(1):

• Scientific Literature