ID: ALA3109916

Max Phase: Preclinical

Molecular Formula: C14H22N2O3S

Molecular Weight: 298.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CS(=O)(=O)NCCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C14H22N2O3S/c1-13-2-4-14(5-3-13)12-20(17,18)15-6-7-16-8-10-19-11-9-16/h2-5,15H,6-12H2,1H3

Standard InChI Key:  YUWZPPGGDDEBNP-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: 298.41

Molecular Weight (Monoisotopic): 298.1351

AlogP: 0.75

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa: 5.49

CX LogP: 0.88

CX LogD: 0.87

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -2.10

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