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

CAS: 1366302-52-4 Cat. No.: P669277 Molecular Weight: 946.99

GRADE & PURITY 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

Overview

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.

Specifications

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

Specifications & Purity

Moligand™, ≥98%

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%

Product Properties

• ALogP: -3.9

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 946.99

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Associated Targets(Human)

FOLH1 Tclin Glutamate carboxypeptidase 2 (1 Activities)

Discover Target: FOLH1

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

FOLH1 Tclin Glutamate carboxypeptidase II (711 Activities)

Discover Target: FOLH1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 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