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Alarelin (Acetate)

CAT: 0804-HY-17405-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17405-01Size:5 mg
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Description
Alarelin acetate is a synthetic GnRH agonist.
CAS Number
79561-22-1
Product Name Alternative
Alarelin
UNSPSC
12352209
Hazard Statement
H302, H315, H319, H335
Target
GnRH Receptor
Type
Peptides
Related Pathways
GPCR/G Protein
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/Alarelin-Acetate.html
Purity
99.95
Solubility
DMSO : 62.5 mg/mL (ultrasonic) |H2O : 100 mg/mL (ultrasonic)
Smiles
O=C(N[C@@H](CO)C(N[C@@H](CC1=CC=C(O)C=C1)C(N[C@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N2CCC[C@H]2C(NCC)=O)=O)=O)=O)=O)=O)[C@@H](NC([C@@H](NC([C@@H](N3)CCC3=O)=O)CC4=CN=CN4)=O)CC5=CNC6=CC=CC=C65.CC(O)=O.CC(O)=O
Molecular Formula
C60H86N16O16
Molecular Weight
1287.42
Precautions
H302, H315, H319, H335
References & Citations
[1]Chen L, et al. Expression of gonadotropin-releasing hormone receptor and effect of gonadotropin-releasing hormone analogue on proliferation of cultured gastric smooth muscle cells of rats. World J Gastroenterol. 2004 Jun 15;10 (12) :1780-4.|[2]Chen L, et al. Distribution, cloning and sequencing of GnRH, its receptor, and effects of gastric acid secretion of GnRH analogue in gastric parietal cells of rats. Life Sci. 2005 Feb 4;76 (12) :1351-65.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
Launched

Chemical Information

LHRH, ala(6)-gly(10)-ethylamide-

a growth hormone agonistic analog; RN given is for acetate salt

CAS Number79561-22-1
PubChem CID11979778
IUPAC Nameacetic acid;N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC60H86N16O16
Molecular Weight1287.4
Topological Polar Surface Area506
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Heavy Atom Count92
Formal Charge0
Complexity2350
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)C6CCC(=O)N6.CC(=O)O.CC(=O)O
InChI
InChI=1S/C56H78N16O12.2C2H4O2/c1-5-60-54(83)45-13-9-21-72(45)55(84)39(12-8-20-61-56(57)58)66-50(79)40(22-30(2)3)67-47(76)31(4)64-49(78)41(23-32-14-16-35(74)17-15-32)68-53(82)44(28-73)71-51(80)42(24-33-26-62-37-11-7-6-10-36(33)37)69-52(81)43(25-34-27-59-29-63-34)70-48(77)38-18-19-46(75)65-38;2*1-2(3)4/h6-7,10-11,14-17,26-27,29-31,38-45,62,73-74H,5,8-9,12-13,18-25,28H2,1-4H3,(H,59,63)(H,60,83)(H,64,78)(H,65,75)(H,66,79)(H,67,76)(H,68,82)(H,69,81)(H,70,77)(H,71,80)(H4,57,58,61);2*1H3,(H,3,4)/t31-,38?,39+,40+,41+,42+,43+,44+,45+;;/m1../s1
InChIKey
DPWSRXJWCYEGIV-CWMZTGDLSA-N
Chemical Structure
2D Structure
2D structure of LHRH, ala(6)-gly(10)-ethylamide-
CAS: 79561-22-1
CID: 11979778
Formula: C60H86N16O16
MW: 1287.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1287.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count18
Rotatable Bond Count30
Exact Mass1286.64077072
Monoisotopic Mass1286.64077072
Topological Polar Surface Area506 Ų
Heavy Atom Count92
Formal Charge0
Complexity2350
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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