ID: ALA3398160

Max Phase: Preclinical

Molecular Formula: C19H18F3NO6S

Molecular Weight: 445.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C19H18F3NO6S/c1-18(2,19(20,21)22)17(25)29-12-8-10-13(11-9-12)30(26,27)23-15-7-5-4-6-14(15)16(24)28-3/h4-11,23H,1-3H3

Standard InChI Key:  VFYZSCJFFKGKCS-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: 445.42

Molecular Weight (Monoisotopic): 445.0807

AlogP: 3.77

#Rotatable Bonds: 6

Polar Surface Area: 98.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.15

CX Basic pKa:

CX LogP: 4.24

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.08

References

1. Hwang TL, Wang WH, Wang TY, Yu HP, Hsieh PW..  (2015)  Synthesis and pharmacological characterization of 2-aminobenzaldehyde oxime analogs as dual inhibitors of neutrophil elastase and proteinase 3.,  23  (5): [PMID:25650311] [10.1016/j.bmc.2014.12.056]

Source

Source(1):

• Scientific Literature