ID: ALA517685

Max Phase: Preclinical

Molecular Formula: C24H32N2O5S2

Molecular Weight: 492.66

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1

Standard InChI:  InChI=1S/C24H32N2O5S2/c1-4-5-14-31-24(28)25-33(29,30)23-21(16-20(32-23)15-17(2)3)18-8-10-19(11-9-18)22(27)26-12-6-7-13-26/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,25,28)

Standard InChI Key:  JAVKHUMSFXERNK-UHFFFAOYSA-N

Associated Targets(non-human)

Type-1A angiotensin II receptor 520 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Type-1 angiotensin II receptor 25 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: 492.66Molecular Weight (Monoisotopic): 492.1753AlogP: 5.06#Rotatable Bonds: 9
Polar Surface Area: 92.78Molecular Species: ACIDHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.61CX Basic pKa: CX LogP: 5.63CX LogD: 4.69
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.49Np Likeness Score: -0.79

References

1. Wallinder C, Botros M, Rosenström U, Guimond MO, Beaudry H, Nyberg F, Gallo-Payet N, Hallberg A, Alterman M..  (2008)  Selective angiotensin II AT2 receptor agonists: Benzamide structure-activity relationships.,  16  (14): [PMID:18599297] [10.1016/j.bmc.2008.05.066]

Source