ID: ALA1277002

Max Phase: Preclinical

Molecular Formula: C20H28N2O4S2

Molecular Weight: 424.59

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  C[C@H](CNS(C)(=O)=O)c1ccc(-c2ccc([C@@H](C)CNS(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16+

Standard InChI Key:  ZESUARCHWPARIF-IYBDPMFKSA-N

Associated Targets(non-human)

Glutamate receptor ionotropic, AMPA 4 112 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: 424.59Molecular Weight (Monoisotopic): 424.1490AlogP: 2.66#Rotatable Bonds: 9
Polar Surface Area: 92.34Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.95CX Basic pKa: CX LogP: 1.81CX LogD: 1.81
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.65Np Likeness Score: -0.55

References

1. Grove SJ, Jamieson C, Maclean JK, Morrow JA, Rankovic Z..  (2010)  Positive allosteric modulators of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor.,  53  (20): [PMID:20839777] [10.1021/jm1000419]

Source