ID: ALA3695472

Max Phase: Preclinical

Molecular Formula: C20H22BrNO4S

Molecular Weight: 452.37

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OCc1ccccc1C

Standard InChI:  InChI=1S/C20H22BrNO4S/c1-3-25-17-9-14(19-22-16(11-27-19)20(23)24)8-15(21)18(17)26-10-13-7-5-4-6-12(13)2/h4-9,16,19,22H,3,10-11H2,1-2H3,(H,23,24)

Standard InChI Key:  MKHFUVFCQDZCDM-UHFFFAOYSA-N

Associated Targets(Human)

Transthyretin 2847 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: 452.37Molecular Weight (Monoisotopic): 451.0453AlogP: 4.52#Rotatable Bonds: 7
Polar Surface Area: 67.79Molecular Species: ACIDHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 1.78CX Basic pKa: 6.03CX LogP: 2.42CX LogD: 1.48
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.64Np Likeness Score: -0.52

References

1.  (2014)  Identification of stabilizers of multimeric proteins, 

Source

Source(1):