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IRL 2500

CAT: 0013-GTR19203749-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203749-02Size:5 mg
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Description
IRL 2500 is a selective endothelin receptor antagonist, exhibiting potent activity against the ETA receptor (IC50 = 1.3 nM) with significantly lower affinity for the ETB receptor (IC50 = 94 nM) . This small molecule is a valuable research tool for investigating the endothelin system in cardiovascular and pulmonary disease models, both in vitro and in vivo.
CAS Number
169545-27-1
Product Name Alternative
IRL2500, IRL-2500, IRL 2500, Endothelin B receptor, Endothelin A receptor, EndothelinReceptor, Endothelin Receptor, ETB, ETA
Field of Research
Pharmacology & Drug Discovery
Purity
98.29% (May vary between batches)
Solubility
DMSO:93.6 mg/mL (163.16 mM)
Smiles
CN ([C@H] (Cc1ccc (cc1) -c1ccccc1) C (=O) N[C@@H] (Cc1c[nH]c2ccccc12) C (O) =O) C (=O) c1cc (C) cc (C) c1
Molecular Formula
C36H35N3O4
Molecular Weight
573.68
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Irl-2500

Endothelin-B receptor antagonist; structure in first source

CAS Number169545-27-1
PubChem CID5311192
IUPAC Name(2S)-2-[[(2R)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Molecular FormulaC36H35N3O4
Molecular Weight573.7
XLogP5.9
Topological Polar Surface Area103
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity933
SMILES
CC1=CC(=CC(=C1)C(=O)N(C)[C@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C
InChI
InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChIKey
UZDORQWMYRRLQV-JHOUSYSJSA-N
Chemical Structure
2D Structure
2D structure of Irl-2500
CAS: 169545-27-1
CID: 5311192
Formula: C36H35N3O4
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass573.26275661
Monoisotopic Mass573.26275661
Topological Polar Surface Area103 Ų
Heavy Atom Count43
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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