US9145380, 238

ID: ALA3972046

Chembl Id: CHEMBL3972046

PubChem CID: 57751052

Max Phase: Preclinical

Molecular Formula: C17H17ClN2O4S2

Molecular Weight: 412.92

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1c(NS(=O)(=O)/C=C/c2ccc(Cl)cc2)ccc2c1CCC2

Standard InChI:  InChI=1S/C17H17ClN2O4S2/c18-14-7-4-12(5-8-14)10-11-25(21,22)20-16-9-6-13-2-1-3-15(13)17(16)26(19,23)24/h4-11,20H,1-3H2,(H2,19,23,24)/b11-10+

Standard InChI Key:  WESBVZHTGWTWDV-ZHACJKMWSA-N

Associated Targets(Human)

PTGES2 Tchem Prostaglandin E synthase 2 (329 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

Calculated Properties

Molecular Weight: 412.92Molecular Weight (Monoisotopic): 412.0318AlogP: 2.89#Rotatable Bonds: 5
Polar Surface Area: 106.33Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.16CX Basic pKa: CX LogP: 2.90CX LogD: 2.54
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.79Np Likeness Score: -1.16

References

1.  (2015)  Bis-(sulfonylamino) derivatives for use in therapy, 

Source

Source(1):