2-(phenylformamido)acetic acid ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate

• ChemBase ID: 72874
• Molecular Formular: C36H35ClF3N7O6
• Molecular Mass: 754.1546096
• Monoisotopic Mass: 753.22894422
• SMILES: c1(cc(c(cc1)[C@@H](Oc1nc(nc(c1)c1ccc(cc1)C[C@@H](C(=O)OCC)N)N)C(F)(F)F)n1nc(cc1)C)Cl.c1cccc(c1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1ccccc1.CCOC(=O)[C@H](Cc1ccc(cc1)c1cc(nc(n1)N)O[C@H](c1ccc(cc1n1ccc(n1)C)Cl)C(F)(F)F)N
• InChI: InChI=1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1
• InChIKey: XSFPZBUIBYMVEA-CELUQASASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylformamido)acetic acid ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate
• IUPAC Traditional name: hippuric acid ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate
• Synonyms: LX 1606 Hippurate

Database IDs

• CAS Number: 1137608-69-5
• PubChem SID: 162037795
• PubChem CID: 25253377

CALCULATED PROPERTIES

• Acid pKa: 16.055286
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.0588207
• LogD (pH = 7.4): 5.4070873
• Log P: 5.5370984
• Molar Refractivity: 144.9765 cm^3
• Polarizability: 55.968716 Å^3
• Polar Surface Area: 131.17 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: tryptophan hydroxylase

Product Information

• Salt Data: Hippurate

DETAILS

Selleck Chemicals - S2173

Related research area: Neurological Disease

REFERENCES

• http://www.cancer.gov/drugdictionary/?CdrID=662188