ID: ALA3398147

Max Phase: Preclinical

Molecular Formula: C18H19NO5S

Molecular Weight: 361.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1

Standard InChI:  InChI=1S/C18H19NO5S/c1-18(2,3)17(21)24-14-8-10-15(11-9-14)25(22,23)19-16-7-5-4-6-13(16)12-20/h4-12,19H,1-3H3

Standard InChI Key:  UOIHXXCRGILGCH-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: 361.42

Molecular Weight (Monoisotopic): 361.0984

AlogP: 3.25

#Rotatable Bonds: 5

Polar Surface Area: 89.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 3.58

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.99

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