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Home Other Building Blocks PD-126055 free acid

PD-126055 free acid

CAS No.:
1316755-16-4
Catalog Number:
AG009CME
Molecular Formula:
C32H29NO5
Molecular Weight:
507.5764
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
50mg
97%
1 week
United States
$110
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Product Description
Catalog Number:
AG009CME
Chemical Name:
PD-126055 free acid
CAS Number:
1316755-16-4
Molecular Formula:
C32H29NO5
Molecular Weight:
507.5764
MDL Number:
MFCD28502251
IUPAC Name:
(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI:
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChI Key:
GHBCIXGRCZIPNQ-MHZLTWQESA-N
SMILES:
COc1ccc2c(c1OCc1ccccc1)C[C@H](N(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
UNII:
P0FN522VTO
Properties
Complexity:
752  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
507.205g/mol
Formal Charge:
0
Heavy Atom Count:
38  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
507.586g/mol
Monoisotopic Mass:
507.205g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6  
Literature
Title Journal
Development of EMA401 as an orally-administered, highly-selective angiotensin II type 2 receptor antagonist for the treatment of neuropathic pain. Journal of the peripheral nervous system : JPNS 20141001
EMA401, an orally administered highly selective angiotensin II type 2 receptor antagonist, as a novel treatment for postherpetic neuralgia: a randomised, double-blind, placebo-controlled phase 2 clinical trial. Lancet (London, England) 20140510
Angiotensin II: from blood pressure to pain control. Lancet (London, England) 20140510
Small molecule angiotensin II type 2 receptor (AT₂R) antagonists as novel analgesics for neuropathic pain: comparative pharmacokinetics, radioligand binding, and efficacy in rats. Pain medicine (Malden, Mass.) 20130501
Intraneuronal angiotensinergic system in rat and human dorsal root ganglia. Regulatory peptides 20100608
Estrogen elicits dorsal root ganglion axon sprouting via a renin-angiotensin system. Endocrinology 20080701
Nonpeptide angiotensin II receptor antagonists: the next generation in antihypertensive therapy. Journal of medicinal chemistry 19960202
Properties