ID: ALA4290790

Max Phase: Preclinical

Molecular Formula: C19H13ClF3N3O5S

Molecular Weight: 338.77

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H13ClN3O2.CHF3O3S/c1-2-21-15-16(22(20-21)12-9-7-11(19)8-10-12)18(24)14-6-4-3-5-13(14)17(15)23;2-1(3,4)8(5,6)7/h3-10H,2H2,1H3;(H,5,6,7)/q+1;/p-1

Standard InChI Key:  UZMYXJICRJBGEC-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: 338.77

Molecular Weight (Monoisotopic): 338.0691

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.56

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