ID: ALA4214139

Max Phase: Preclinical

Molecular Formula: C17H27NO2S

Molecular Weight: 309.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1cc(C(=O)NCCS)cc(C(C)(C)C)c1O

Standard InChI:  InChI=1S/C17H27NO2S/c1-16(2,3)12-9-11(15(20)18-7-8-21)10-13(14(12)19)17(4,5)6/h9-10,19,21H,7-8H2,1-6H3,(H,18,20)

Standard InChI Key:  SFNFWPIIKJKVBT-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: 309.48

Molecular Weight (Monoisotopic): 309.1763

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -0.42

References

1. Theodosis-Nobelos P, Athanasekou C, Rekka EA..  (2017)  Dual antioxidant structures with potent anti-inflammatory, hypolipidemic and cytoprotective properties.,  27  (21): [PMID:29017787] [10.1016/j.bmcl.2017.09.054]

Source

Source(1):

• Scientific Literature