ID: ALA3109924

Max Phase: Preclinical

Molecular Formula: C12H19NO2S

Molecular Weight: 241.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CS(=O)(=O)CCN(C)C)cc1

Standard InChI:  InChI=1S/C12H19NO2S/c1-11-4-6-12(7-5-11)10-16(14,15)9-8-13(2)3/h4-7H,8-10H2,1-3H3

Standard InChI Key:  GXHJOUOCRZNDSD-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: 241.36

Molecular Weight (Monoisotopic): 241.1136

AlogP: 1.47

#Rotatable Bonds: 5

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.56

CX LogP: 1.26

CX LogD: 1.20

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -1.31

References

1. Al-Riyami L, Pineda MA, Rzepecka J, Huggan JK, Khalaf AI, Suckling CJ, Scott FJ, Rodgers DT, Harnett MM, Harnett W..  (2013)  Designing anti-inflammatory drugs from parasitic worms: a synthetic small molecule analogue of the Acanthocheilonema viteae product ES-62 prevents development of collagen-induced arthritis.,  56  (24): [PMID:24228757] [10.1021/jm401251p]

Source

Source(1):

• Scientific Literature