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Olodanrigan

CAT: 0127-BUP10141-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10141-06Size:200 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1316755-16-4
Synonyms
EMA401, PD-126055
Purity
=90%
Smiles
COc1ccc2CN([C@@H](Cc2c1OCc1ccccc1)C(O)=O)C(=O)C(c1ccccc1)c1ccccc1

Chemical Information

(3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid

Olodanrigan is under investigation in clinical trial NCT03297294 (Safety and Efficacy of EMA401 in Patients With Painful Diabetic Neuropathy (PDN)).

CAS Number1316755-16-4
PubChem CID9937291
IUPAC Name(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Molecular FormulaC32H29NO5
Molecular Weight507.6
XLogP5.6
Topological Polar Surface Area76.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity752
SMILES
COC1=C(C2=C(CN([C@@H](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
InChIKey
GHBCIXGRCZIPNQ-MHZLTWQESA-N
Chemical Structure
2D Structure
2D structure of (3S)-2-(2,2-Diphenylacetyl)-1,2,3,4-tetrahydro-6-methoxy-5-(phenylmethoxy)-3-isoquinolinecarboxylic acid
CAS: 1316755-16-4
CID: 9937291
Formula: C32H29NO5
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass507.20457303
Monoisotopic Mass507.20457303
Topological Polar Surface Area76.1 Ų
Heavy Atom Count38
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-13106-01Olodanrigan
HY-19202Rac-Olodanrigan
T28233-01Olodanrigan sodium
HY-13106AOlodanrigan (sodium)
A21691-25Olodanrigan 25mg
C15952-25mgOlodanrigan (EMA401)
A21691-100Olodanrigan 100mg
A21691-200Olodanrigan 200mg
A21691-50Olodanrigan 50mg
A21691-10Olodanrigan 10mg

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