EMA401 - CAS 1316755-16-4
Catalog: |
BB007469 |
Product Name: |
EMA401 |
CAS: |
1316755-16-4 |
Synonyms: |
EMA 401; EMA-401; Olodanrigan; (3S)-2-(2,2-diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid |
IUPAC Name: | (3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid |
Description: | EMA401 is an orally bioavailable, potent and highly selective antagonist of the angiotensin II type 2 receptor (AT2; IC50s = 39.5 and 408,000 nM for rat recombinant AT2 and AT1, respectively). It inhibits capsaicin-induced calcium influx in cultured human dorsal root ganglion (hDRG) neurons (IC50 = 10 nM) and reduces neurite density and length in rat DRG neuronal cultures. |
Molecular Weight: | 507.6 |
Molecular Formula: | C32H29NO5 |
Canonical SMILES: | COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5 |
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 |
Purity: | ≥ 95 % |
Appearance: | Crystalline solid |
Storage: | Sealed in dry, Store in freezer, under -20 °C |
LogP: | 5.38210 |
Publication Number | Title | Priority Date |
WO-2021154102-A1 | Methods and compositions for the treatment of hemangioma | 20200129 |
WO-2020228436-A1 | Aromatic ring or heteroaromatic ring derivatives, preparation method therefor and use thereof | 20190510 |
EP-3819293-A1 | Angiotensin ii receptor 2 antagonist salt form and crystalline form, and preparation method therefor | 20181102 |
US-2021206724-A1 | Angiotensin ii receptor 2 antagonist salt form and crystalline form, and preparation method therefor | 20181102 |
US-2020017845-A1 | Engineered phenylalanine ammonia lyase polypeptides | 20180712 |
PMID | Publication Date | Title | Journal |
32190910 | 20200401 | Non-clinical characterization of the disposition of EMA401, a novel small molecule angiotensin II type 2 receptor (AT2R) antagonist | Biopharmaceutics & drug disposition |
25269730 | 20141001 | 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 |
24507377 | 20140510 | 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) |
24507378 | 20140510 | Angiotensin II: from blood pressure to pain control | Lancet (London, England) |
23489258 | 20130501 | 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.) |
Complexity: | 752 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 507.20457303 |
Formal Charge: | 0 |
Heavy Atom Count: | 38 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 507.20457303 |
Rotatable Bond Count: | 8 |
Topological Polar Surface Area: | 76.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.6 |
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