GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS024457951 | AS-16520 | HY-115644 | BMS470539 dihydrochloride | BMS-470539 dihydrochloride | 1-[1-(3-Methyl-L-histidyl-O-methyl-D-tyrosyl)-4-phenyl-4-piperidinyl]-1-butanone dihydrochloride | 2341796-82-3 | BMS-470539 (dihydrochloride) | (2S)-2-amino-N

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AKOS024457951 | AS-16520 | HY-115644 | BMS470539 dihydrochloride | BMS-470539 dihydrochloride | 1-[1-(3-Methyl-L-histidyl-O-methyl-D-tyrosyl)-4-phenyl-4-piperidinyl]-1-butanone dihydrochloride | 2341796-82-3 | BMS-470539 (dihydrochloride) | (2S)-2-amino-N

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent, selective melanocortin MC1receptor agonist (IC50= 120 nM). Exhibits anti-inflammatory properties following ischemia-reperfusion in the vasculature. Inhibits leukocyte trafficking.

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

AGONIST

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CCCC(=O)C1(CCN(CC1)C(=O)C(CC2=CC=C(C=C2)OC)NC(=O)C(CC3=CN=CN3C)N)C4=CC=CC=C4.Cl.Cl
• IUPAC Name: (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide;dihydrochloride
• InChIKey: DUAOBJHRUKFKIH-YDVFRNEYSA-N
• INCHI: 1S/C32H41N5O4.2ClH/c1-4-8-29(38)32(24-9-6-5-7-10-24)15-17-37(18-16-32)31(40)28(19-23-11-13-26(41-3)14-12-23)35-30(39)27(33)20-25-21-34-22-36(25)2;;/h5-7,9-14,21-22,27-28H,4,8,15-20,33H2,1-3H3,(H,35,39);2*1H/t27-,28+;;/m0../s1
• Isomeric SMILES: CCCC(=O)C1(CCN(CC1)C(=O)[C@@H](CC2=CC=C(C=C2)OC)NC(=O)[C@H](CC3=CN=CN3C)N)C4=CC=CC=C4.Cl.Cl
• PubChem CID: 60210130
• Molecular Weight: 632.62

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 63.26, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 63.26, Max Conc. mM: 100
• Molecular Weight: 632.600 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 12
• Exact Mass: 631.269 Da
• Monoisotopic Mass: 631.269 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 862.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3