ID: ALA4282927

Max Phase: Preclinical

Molecular Formula: C17H10F3N3O5S

Molecular Weight: 275.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1c2ccccc2C(=O)c2c1nnn2-c1ccccc1.O=S(=O)(O)C(F)(F)F

Standard InChI:  InChI=1S/C16H9N3O2.CHF3O3S/c20-15-11-8-4-5-9-12(11)16(21)14-13(15)17-18-19(14)10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-9H;(H,5,6,7)

Standard InChI Key:  OUZYUSWWDNXGFS-UHFFFAOYSA-N

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: 275.27

Molecular Weight (Monoisotopic): 275.0695

AlogP: 2.04

#Rotatable Bonds: 1

Polar Surface Area: 64.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.85

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