PCO371 - Moligand™,≥98% , CAS No.1613373-33-3

CAS: 1613373-33-3 Cat. No.: P650805 Formula: C₂₉H₃₂F₃N₅O₆S Molecular Weight: 635.65 PubChem CID: 76283707

GRADE & PURITY Moligand™, ≥98%

Synonyms

EX-A2839 | DB14946 | HY-100856 | BCP31012 | SB19668 | MS-30887 | AKOS040742371 | UNII-TE53TU0WSQ | SCHEMBL17104864 | PCO371 | PCO-371 | GTPL12788 | LDZJFVOUPUFOHX-UHFFFAOYSA-N | PC-0371 | BDBM64562 | US9428505, Compound 7 | AC-31576 | 2,4-Imidazolidinedio

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

EX-A2839 | DB14946 | HY-100856 | BCP31012 | SB19668 | MS-30887 | AKOS040742371 | UNII-TE53TU0WSQ | SCHEMBL17104864 | PCO371 | PCO-371 | GTPL12788 | LDZJFVOUPUFOHX-UHFFFAOYSA-N | PC-0371 | BDBM64562 | US9428505, Compound 7 | AC-31576 | 2,4-Imidazolidinedio

Specifications & Purity

Moligand™,≥98%

Biochemical and Physiological Mechanisms

PCO371 is an agonist of parathyroid hormone receptor 1 (PTHR1) and has no effect on PTH type 2 receptors.

Storage

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™

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

Canonical Smiles

CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C

IUPAC Name

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione

InChIKey

LDZJFVOUPUFOHX-UHFFFAOYSA-N

INCHI

1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

Isomeric SMILES

CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C

Alternate CAS

1613373-33-3

PubChem CID

76283707

MeSH Entry Terms

1-(3,5-dimethyl-4-(2-((4-oxo-2-(4-(trifluoromethoxy)phenyl)-1,3,8-triazaspiro(4.5)dec-1-en-8-yl) sulfonyl)ethyl)phenyl)-5,5-dimethylimidazolidine-2,4-dione;PCO371

Molecular Weight

635.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Imidazolidines
        • Level5 Imidazolidinones
          • Level6 Imidazolidinediones
            • Level7 Hydantoins
              • Level8 Phenylhydantoins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Imidazolidinones - Imidazolidinediones - Hydantoins
• Direct Parent: Phenylhydantoins
• Alternative Parents: Phenylimidazolidines Azaspirodecane derivatives Alpha amino acids and derivatives m-Xylenes Phenoxy compounds Phenol ethers N-acyl ureas Piperidines Organosulfonamides Organic sulfonamides Imidazolinones Sulfonyls Dicarboximides Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylhydantoin - Phenylimidazolidine - Azaspirodecane - Alpha-amino acid or derivatives - Phenoxy compound - M-xylene - Xylene - Phenol ether - Ureide - N-acyl urea - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Piperidine - Imidazolinone - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 2-imidazoline - Dicarboximide - Trihalomethane - Urea - Carbonic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group.
• 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

• Solubility: DMSO : 100 mg/mL (157.32 mM; Need ultrasonic)
• Molecular Weight: 635.700 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 635.203 Da
• Monoisotopic Mass: 635.203 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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