PSMA-11 - Moligand™, ≥98% , CAS No.1366302-52-4

CAS: 1366302-52-4 Cat. No.: P669277 Formule: C₄₄H₆₂N₆O₁₇ Poids moléculaire: 946.99

QUALITÉ & PURETÉ Moligand™, ≥98%

Synonyms

9AG41L3AOQ | GOZETOTIDE | UNII-9AG41L3AOQ | (3S,7S)-22-(3-(((2-((5-(2-Carboxyethyl)-2-hydroxybenzyl)(carboxymethyl)amino)ethyl)(carboxymethyl)amino)methyl)-4-hydroxyphenyl)-5,13,20-trioxo-4,6,12,19-tetraazadocosane-1,3,7-tricarboxylic acid | HBED-CC-PSMA

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

PSMA-11 is a small molecule ligand that targets prostate-specific membrane antigen (PSMA) and has the ability to inhibit PSMA activity. PSMA-11 can be used to synthesize 68Ga-PSMA-11, a positron emission tomography (PET) tracer that can be used to image advanced prostate cancer.

Spécifications

Synonymes

9AG41L3AOQ | GOZETOTIDE | UNII-9AG41L3AOQ | (3S,7S)-22-(3-(((2-((5-(2-Carboxyethyl)-2-hydroxybenzyl)(carboxymethyl)amino)ethyl)(carboxymethyl)amino)methyl)-4-hydroxyphenyl)-5,13,20-trioxo-4,6,12,19-tetraazadocosane-1,3,7-tricarboxylic acid | HBED-CC-PSMA

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Propriétés du produit

ALogP

-3.9

Noms et identifiants

Pubchem Sid

528766702

Sourires canoniques

C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)O)CC(=O)O)O

IUPAC Name

(2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

InChIKey

QJUIUFGOTBRHKP-LQJZCPKCSA-N

INCHI

1S/C44H62N6O17/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67)/t32-,33-/m0/s1

Isomères SMILES

C1=CC(=C(C=C1CCC(=O)NCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)CN(CCN(CC2=C(C=CC(=C2)CCC(=O)O)O)CC(=O)O)CC(=O)O)O

Poids moléculaire

946.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Hexacarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Hexacarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hexacarboxylic acids and derivatives
• Alternative Parents: Glutamic acid and derivatives N-carbamoyl-alpha amino acids Phenylpropanoic acids Alpha amino acids Benzylamines Phenylmethylamines 1-hydroxy-2-unsubstituted benzenoids Aralkylamines N-acyl amines Secondary carboxylic acid amides Trialkylamines Amino acids Ureas Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hexacarboxylic acid or derivatives - Glutamic acid or derivatives - N-carbamoyl-alpha-amino acid - N-carbamoyl-alpha-amino acid or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Alpha-amino acid or derivatives - Benzylamine - Phenylmethylamine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Secondary carboxylic acid amide - Amino acid - Urea - Carboxamide group - Carboxylic acid - Organooxygen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.
• 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: light sensitive
• Poids moléculaire: 947.000 g/mol
• XLogP3: -3.900
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 35
• Exact Mass: 946.417 Da
• Monoisotopic Mass: 946.417 Da
• Topological Polar Surface Area: 370.000 Ų
• Heavy Atom Count: 67
• Formal Charge: 0
• Complexity: 1620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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