ID: ALA3109914

Max Phase: Preclinical

Molecular Formula: C12H20N2O2S

Molecular Weight: 256.37

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H20N2O2S/c1-11-4-6-12(7-5-11)10-17(15,16)13-8-9-14(2)3/h4-7,13H,8-10H2,1-3H3

Standard InChI Key:  OUHULLYHOOJWJK-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: 256.37

Molecular Weight (Monoisotopic): 256.1245

AlogP: 0.98

#Rotatable Bonds: 6

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa: 7.50

CX LogP: 1.10

CX LogD: 0.74

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -1.86

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