ID: ALA3398164

Max Phase: Preclinical

Molecular Formula: C20H24N2O6S

Molecular Weight: 420.49

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H24N2O6S/c1-20(2,3)19(25)28-14-8-10-15(11-9-14)29(26,27)22-17-7-5-4-6-16(17)18(24)21-12-13-23/h4-11,22-23H,12-13H2,1-3H3,(H,21,24)

Standard InChI Key:  LDFVFAFYMOXYNX-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: 420.49

Molecular Weight (Monoisotopic): 420.1355

AlogP: 2.16

#Rotatable Bonds: 7

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.97

CX Basic pKa:

CX LogP: 2.25

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.28

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