ID: ALA3109912

Max Phase: Preclinical

Molecular Formula: C13H19FN2O2S

Molecular Weight: 286.37

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=S(=O)(Cc1ccc(F)cc1)NCCN1CCCC1

Standard InChI:  InChI=1S/C13H19FN2O2S/c14-13-5-3-12(4-6-13)11-19(17,18)15-7-10-16-8-1-2-9-16/h3-6,15H,1-2,7-11H2

Standard InChI Key:  DLBJBDOLUWZRKP-UHFFFAOYSA-N

Associated Targets(non-human)

Toll-like receptor 9 360 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

TLR2/TLR6 253 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Toll-like receptor 4 808 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 286.37Molecular Weight (Monoisotopic): 286.1151AlogP: 1.34#Rotatable Bonds: 6
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.38CX Basic pKa: 7.77CX LogP: 1.13CX LogD: 0.61
Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -2.21

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