6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide

• ChemBase ID: 167925
• Molecular Formular: C15H30BrN3O2
• Molecular Mass: 364.3216
• Monoisotopic Mass: 363.15213922
• SMILES: C1N(CCN(C1)C(=O)CCCCCN)C(=O)CC(C)C.Br
• Canonical SMILES: NCCCCCC(=O)N1CCN(CC1)C(=O)CC(C)C.Br
• InChI: InChI=1S/C15H29N3O2.BrH/c1-13(2)12-15(20)18-10-8-17(9-11-18)14(19)6-4-3-5-7-16;/h13H,3-12,16H2,1-2H3;1H
• InChIKey: CXPUAJQIKBLGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide
• IUPAC Traditional name: 6-amino-1-[4-(3-methylbutanoyl)piperazin-1-yl]hexan-1-one hydrobromide
• Synonyms: 6-Amino-1-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]-1-hexanone Hydrobromide; 1-(6-Amino-1-oxohexyl)-4-(3-methyl-1-oxobutyl)piperazine Monohydrobromide; ENMD 547

Database IDs

• CAS Number: 644961-61-5
• PubChem SID: 162262058
• PubChem CID: 9950924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.610108
• LogD (pH = 7.4): -2.1903253
• Log P: 0.41388276
• Molar Refractivity: 80.3732 cm^3
• Polarizability: 31.573803 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - E555800

A selective PAR-2 antagonist. Dose dependently inhibits calcium signaling in Lewis lung carcinoma cells stimulated with a soluble peptide PAR-2 agonist or trypsin, but not with a soluble PAR-1 agonist. Does not inhibit platelet aggregation stimulated by t

REFERENCES

• Kelso, E.B., et al.: J. Pharmacol. Exp. Ther., 316, 1017 (2006)
• Kelso, E.B., et al.: Arthritis Rheum., 56, 765 (2006)