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

CAS: 206645-99-0 Cat. No.: C302746 Molecular Weight: 1550.77（free basis）

GRADE & PURITY 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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: 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
• Molecular Weight: 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
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: 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
• 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)

C3 Tclin Complement C3 (152 Activities)

Discover Target: C3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble to 2 (mg/mL) in water}
• Sensitivity: Light and moisture sensitive
• Molecular Weight: 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