Compstatin TFA - Moligand™, ≥98% , CAS No.206645-99-0

CAS: 206645-99-0 Cat. No.: C302746 Fórmula: C₆₆H₉₉N₂₃O₁₇S₂.xC₂HF₃O₂ Peso molecular: 1550.77（free basis）

GRAU & PUREZA Moligand™, ≥98%

Synonyms

2-((4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-10,13-Bis((1H-imidazol-4-yl)methyl)-19-((1H-indol-3-yl)methyl)-4-(((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl)-34-((2S,3S)-2-amino-3-methylpentanamido)-25-(3-amino-3-oxopropyl)-7-(3-guanidinopropyl)-28,3

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

2-((4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-10,13-Bis((1H-imidazol-4-yl)methyl)-19-((1H-indol-3-yl)methyl)-4-(((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl)-34-((2S,3S)-2-amino-3-methylpentanamido)-25-(3-amino-3-oxopropyl)-7-(3-guanidinopropyl)-28,3

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

Compstatin TFA, a 13-residue cyclic peptide, is a potent inhibitor of the complement system C3 with species specificity. Compstatin TFA binds to baboon C3 and is resistant to proteolytic cleavage in baboon blood (similar to humans). Compstatin TFA inhibit

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

528771168

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771168

Sorrisos canónicos

CCC(C)C(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CN=CN5)CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)N)N

IUPAC Name

2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid

InChIKey

RDTRHBCZFDCUPW-KWICJJCGSA-N

INCHI

1S/C66H99N23O17S2/c1-8-32(6)50(68)63(104)86-46-27-108-107-26-45(62(103)89-53(33(7)90)54(69)95)85-56(97)39(14-11-17-74-66(70)71)80-59(100)43(20-36-24-73-29-78-36)83-58(99)42(19-35-23-72-28-77-35)79-48(92)25-76-55(96)41(18-34-22-75-38-13-10-9-12-37(34)38)82-60(101)44(21-49(93)94)84-57(98)40(15-16-47(67)91)81-64(105)51(30(2)3)88-65(106)52(31(4)5)87-61(46)102/h9-10,12-13,22-24,28-33,39-46,50-53,75,90H,8,11,14-21,25-27,68H2,1-7H3,(H2,67,91)(H2,69,95)(H,72,77)(H,73,78)(H,76,96)(H,79,92)(H,80,100)(H,81,105)(H,82,101)(H,83,99)(H,84,98)(H,85,97)(H,86,104)(H,87,102)(H,88,106)(H,89,103)(H,93,94)(H4,70,71,74)/t32-,33+,39-,40-,41-,42-,43-,44-,45-,46-,50-,51-,52-,53-/m0/s1

SMILES isoméricas

CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CN=CN5)CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N

Peso molecular

1550.77（free basis）

Reaxy-Rn

26170746

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26170746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Classe Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Classe: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Cyclic peptides Isoleucine and derivatives Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides 3-alkylindoles Imidazolyl carboxylic acids and derivatives Benzenoids Substituted pyrroles N-acyl amines Heteroaromatic compounds Primary carboxylic acid amides Secondary alcohols Guanidines Organic disulfides Amino acids Lactams Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboximidamides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polypeptide - Cyclic alpha peptide - Isoleucine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Imidazolyl carboxylic acid derivative - Fatty amide - Fatty acyl - N-acyl-amine - Substituted pyrrole - Benzenoid - Pyrrole - Imidazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Secondary alcohol - Primary carboxylic acid amide - Amino acid - Guanidine - Organic disulfide - Amino acid or derivatives - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboximidamide - Organic 1,3-dipolar compound - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Amine - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

C3 Tclin Complement C3 (152 Activities)

Discover Target: C3

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble to 2 (mg/mL) in water}
• Sensibilidade: Light and moisture sensitive
• Peso molecular: 1550.800 g/mol
• XLogP3: -6.700
• Hydrogen Bond Donor Count: 22
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 25
• Exact Mass: 1549.7 Da
• Monoisotopic Mass: 1549.7 Da
• Topological Polar Surface Area: 707.000 Ų
• Heavy Atom Count: 108
• Formal Charge: 0
• Complexity: 3170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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