ID: ALA4284018

Max Phase: Preclinical

Molecular Formula: C20H16F3N3O6S

Molecular Weight: 334.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H16N3O3.CHF3O3S/c1-3-21-16-17(19(24)15-7-5-4-6-14(15)18(16)23)22(20-21)12-8-10-13(25-2)11-9-12;2-1(3,4)8(5,6)7/h4-11H,3H2,1-2H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  PFGTYTQBJLZMEW-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: 334.36

Molecular Weight (Monoisotopic): 334.1186

AlogP: 1.96

#Rotatable Bonds: 3

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.16

CX LogD: 0.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -0.32

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