Acyline

CAT: 0804-HY-16027-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-16027-02Size:5 mg

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Description

Acyline, a GnRH peptide analogue, is a GnRH antagonist that inhibits gonadotropin and testosterone (T) levels[1].

CAS Number

170157-13-8

UNSPSC

12352209

Target

GnRH Receptor

Type

Peptides

Related Pathways

GPCR/G Protein

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Endocrinology

Assay Protocol

https://www.medchemexpress.com/acyline.html

Purity

99.52

Solubility

H2O : 3.33 mg/mL (ultrasonic)

Smiles

CC(NC(C=C1)=CC=C1C[C@@H](NC([C@@H](NC([C@H](CO)NC([C@H](NC([C@H](NC([C@H](NC(C)=O)CC2=CC3=C(C=CC=C3)C=C2)=O)CC4=CC=C(C=C4)Cl)=O)CC5=CN=CC=C5)=O)=O)CC6=CC=C(C=C6)NC(C)=O)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCCCNC(C)C)C(N7[C@@H](CCC7)C(N[C@H](C)C(N)=O)=O)=O)=O)=O)=O

Molecular Formula

C80H102ClN15O14

Molecular Weight

1533.21

References & Citations

[1]Y M Chan, et al. Kisspeptin/Gpr54-independent gonadotrophin-releasing hormone activity in Kiss1 and Gpr54 mutant mice. J Neuroendocrinol. 2009 Dec;21 (12) :1015-23.

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

Phase 3

Chemical Information

Acyline

Acyline has been investigated for the prevention and treatment of Hypogonadism and Contraception.

CAS Number	170157-13-8
PubChem CID	16137348
IUPAC Name	(2S)-1-[(2S)-2-[[(2S)-2-[[(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]amino]-3-(4-acetamidophenyl)propanoyl]amino]-3-(4-acetamidophenyl)propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular Formula	C80H102ClN15O14
Molecular Weight	1533.2
XLogP	5.4
Topological Polar Surface Area	429
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	40
Heavy Atom Count	110
Formal Charge	0
Complexity	3050

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](CC2=CC=C(C=C2)NC(=O)C)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C

InChI

InChI=1S/C80H102ClN15O14/c1-46(2)37-63(72(102)89-62(18-11-12-35-84-47(3)4)80(110)96-36-14-19-70(96)79(109)85-48(5)71(82)101)90-74(104)66(40-53-23-30-60(31-24-53)86-49(6)98)92-76(106)67(41-54-25-32-61(33-26-54)87-50(7)99)94-78(108)69(45-97)95-77(107)68(43-56-15-13-34-83-44-56)93-75(105)65(39-52-21-28-59(81)29-22-52)91-73(103)64(88-51(8)100)42-55-20-27-57-16-9-10-17-58(57)38-55/h9-10,13,15-17,20-34,38,44,46-48,62-70,84,97H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,98)(H,87,99)(H,88,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)/t48-,62+,63+,64-,65-,66-,67+,68-,69+,70+/m1/s1

InChIKey

ZWNUQDJANZGVFO-YHSALVGYSA-N

Chemical Structure

2D Structure

CAS: 170157-13-8

CID: 16137348

Formula: C80H102ClN15O14

MW: 1533.2

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1533.2
XLogP3	5.4
Hydrogen Bond Donor Count	14
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	40
Exact Mass	1531.7419207
Monoisotopic Mass	1531.7419207
Topological Polar Surface Area	429 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	3050
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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