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Abarelix

CAT: 0013-GTR19155656-04Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155656-04Size:2 mg
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Description
Abarelix is a potent gonadotrophin-releasing hormone (GnRH) antagonist, which is used for prostate cancer treatment. (In Vitro) :Abarelix (30 and 300 μg/mL) causes significantly increased histamine release. Abarelix is the first GnRH antagonist to be developed, and can produce rapid and sustained decreases in testosterone to castrate levels without the need for co-administration of an antiandrogen, and with a very low complication rate in the short term. Abarelix demonstrates to promptly and substantially reduce follicle-stimulating hormone levels to lower than LHRH agonist. Abarelix does not cause a surge in serum testosterone that can precipitate a flare phenomenon or worsening of disease, particularly dangerous for patients with metastatic, symptomatic disease, and produces medical castration more quickly.
CAS Number
183552-38-7
Product Name Alternative
R3827 | PPI 149
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:14.2 mg/mL (10.03 mM)
Smiles
C[C@H] (C (=O) N) NC (=O) [C@@H]1CCCN1C (=O) [C@H] (CCCCNC (C) C) NC (=O) [C@H] (CC (C) C) NC (=O) [C@@H] (CC (=O) N) NC (=O) [C@H] (CC2=CC=C (C=C2) O) N (C) C (=O) [C@H] (CO) NC (=O) [C@@H] (CC3=CN=CC=C3) NC (=O) [C@@H] (CC4=CC=C (C=C4) Cl) NC (=O) [C@@H] (CC5=CC6=CC=CC=C6C=C5) NC (=O) C
Molecular Formula
C72H95ClN14O14
Molecular Weight
1416.06
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Abarelix

Abarelix is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as an antineoplastic agent and a hormone antagonist.

CAS Number183552-38-7
PubChem CID16131215
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
Molecular FormulaC72H95ClN14O14
Molecular Weight1416.1
XLogP3.7
Topological Polar Surface Area425
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Heavy Atom Count101
Formal Charge0
Complexity2770
SMILES
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
InChI
InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
InChIKey
AIWRTTMUVOZGPW-HSPKUQOVSA-N
Chemical Structure
2D Structure
2D structure of Abarelix
CAS: 183552-38-7
CID: 16131215
Formula: C72H95ClN14O14
MW: 1416.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1416.1
XLogP33.7
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count16
Rotatable Bond Count38
Exact Mass1414.6840715
Monoisotopic Mass1414.6840715
Topological Polar Surface Area425 Ų
Heavy Atom Count101
Formal Charge0
Complexity2770
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
183552-38-7Abarelix
T68701-01Abarelix acetate
KGB80417-01Abarelix (acetate)

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