ID: ALA3398162

Max Phase: Preclinical

Molecular Formula: C18H22N2O4S2

Molecular Weight: 394.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccccc1NS(=O)(=O)c1ccc(N[S+]([O-])C(C)(C)C)cc1

Standard InChI:  InChI=1S/C18H22N2O4S2/c1-13(21)16-7-5-6-8-17(16)20-26(23,24)15-11-9-14(10-12-15)19-25(22)18(2,3)4/h5-12,19-20H,1-4H3

Standard InChI Key:  BUTDAKFMSUKQHY-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: 394.52

Molecular Weight (Monoisotopic): 394.1021

AlogP: 3.56

#Rotatable Bonds: 6

Polar Surface Area: 98.33

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.75

CX Basic pKa:

CX LogP: 1.56

CX LogD: -0.07

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.20

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