ID: ALA3398146

Max Phase: Preclinical

Molecular Formula: C22H27NO5S

Molecular Weight: 417.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H27NO5S/c1-5-6-11-20(24)18-9-7-8-10-19(18)23-29(26,27)17-14-12-16(13-15-17)28-21(25)22(2,3)4/h7-10,12-15,23H,5-6,11H2,1-4H3

Standard InChI Key:  AEZYKYDDRKCISD-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: 417.53

Molecular Weight (Monoisotopic): 417.1610

AlogP: 4.81

#Rotatable Bonds: 8

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: 7.37

CX Basic pKa:

CX LogP: 5.02

CX LogD: 4.75

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.00

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