Acyline , Gonadotropin-releasing hormone receptor antagonist, CAS No.16137348, Gonadotropin-releasing hormone receptor antagonist

CAS: 16137348 Cat. No.: A671136 Molecular Weight: 1533.2 PubChem CID: 16137348

Synonyms

Acyline | BDBM50102456 | S3439D3B35 | MER-104 | HY-16027 | UNII-S3439D3B35 | Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Ac)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2 | CHEMBL262747 | DB11906 | D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl

Storage

Room temperature

Specifications

Synonyms

Acyline | BDBM50102456 | S3439D3B35 | MER-104 | HY-16027 | UNII-S3439D3B35 | Ac-D-Nal-[D-(pCl)Phe]-D-Pal-Ser-[Aph(Ac)]-D-[Aph(Ac)]-Leu-ILys-Pro-DAla-NH2 | CHEMBL262747 | DB11906 | D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl

Storage

Room temperature

Action Type

ANTAGONIST

Mechanism of action

Gonadotropin-releasing hormone receptor antagonist

Product Properties

• ALogP: 5.4

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)N)NC(=O)C(CC2=CC=C(C=C2)NC(=O)C)NC(=O)C(CC3=CC=C(C=C3)NC(=O)C)NC(=O)C(CO)NC(=O)C(CC4=CN=CC=C4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)NC(=O)C
• 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-(
• InChIKey: ZWNUQDJANZGVFO-YHSALVGYSA-N
• 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-
• Isomeric 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
• PubChem CID: 16137348
• Molecular Weight: 1533.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Phenylalanine and derivatives Leucine and derivatives N-acyl-alpha amino acids and derivatives Proline and derivatives Alpha amino acid amides Serine and derivatives Alanine and derivatives Amphetamines and derivatives Naphthalenes Acetanilides N-acetylarylamines N-acylpyrrolidines Pyrrolidinecarboxamides Chlorobenzenes Pyridines and derivatives N-acyl amines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Primary carboxylic acid amides Azacyclic compounds Dialkylamines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Alpha peptide - Phenylalanine or derivatives - Leucine or derivatives - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Serine or derivatives - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Naphthalene - Amphetamine or derivatives - Acetanilide - N-acetylarylamine - Anilide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - N-arylamide - Halobenzene - Chlorobenzene - Benzenoid - Aryl chloride - Fatty acyl - N-acyl-amine - Pyridine - Fatty amide - Aryl halide - Monocyclic benzene moiety - Pyrrolidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Acetamide - Amino acid or derivatives - Primary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Carbonyl group - Organooxygen compound - Primary alcohol - Organic oxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organochloride - Amine - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GNRHR Tclin Gonadotropin-releasing hormone receptor (5 Activities)

Discover Target: GNRHR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GNRHR Tclin Gonadotropin-releasing hormone receptor (3398 Activities)

Discover Target: GNRHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 1533.200 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 40
• Exact Mass: 1531.74 Da
• Monoisotopic Mass: 1531.74 Da
• Topological Polar Surface Area: 429.000 Ų
• Heavy Atom Count: 110
• Formal Charge: 0
• Complexity: 3050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1