ID: ALA4553696

Max Phase: Preclinical

Molecular Formula: C19H20F3NO4S

Molecular Weight: 415.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H20F3NO4S/c1-18(2,17(24)23-12-13-27-15-6-4-3-5-7-15)28(25,26)16-10-8-14(9-11-16)19(20,21)22/h3-11H,12-13H2,1-2H3,(H,23,24)

Standard InChI Key:  XNTAUFQRELDFKY-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: 415.43

Molecular Weight (Monoisotopic): 415.1065

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.20

References

1. Seleem MA, Rodrigues de Almeida N, Chhonker YS, Murry DJ, Guterres ZDR, Blocker AM, Kuwabara S, Fisher DJ, Leal ES, Martinefski MR, Bollini M, Monge ME, Ouellette SP, Conda-Sheridan M..  (2020)  Synthesis and Antichlamydial Activity of Molecules Based on Dysregulators of Cylindrical Proteases.,  63  (8): [PMID:32227948] [10.1021/acs.jmedchem.0c00371]

Source

Source(1):

• Scientific Literature