RWJ-56110 - Moligand™ , Antagonist of PAR1, CAS No.252889-88-6, Antagonist of PAR1

CAS: 252889-88-6 Cat. No.: R613341 PubChem CID: 9853822

GRADE & PURITY Moligand™

Synonyms

RWJ56110

Storage

Room temperature

Specifications

Synonyms

RWJ56110

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of PAR1

Names and Identifiers

• Canonical Smiles: NCC[C@@H](C(=O)NCc1ccccc1)NC(=O)[C@H](Cc1ccc(c(c1)F)F)NC(=O)Nc1ccc2c(c1)n(Cc1c(Cl)cccc1Cl)cc2CN1CCCC1
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[1-[(2,6-dichlorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)indol-6-yl]carbamoylamino]-3-(3,4-difluorophenyl)propanoyl]amino]-N-(phenylmethyl)butanamide
• InChIKey: SWPAWRHBFNDXEU-BCRBLDSWSA-N
• INCHI: 1S/C41H43Cl2F2N7O3/c42-32-9-6-10-33(43)31(32)25-52-24-28(23-51-17-4-5-18-51)30-13-12-29(21-38(30)52)48-41(55)50-37(20-27-11-14-34(44)35(45)19-27)40(54)49-36(15-16-46)39(53)47-22-26-7-2-1-3-8-26/h1-3,6-14,19,21,24,36-37H,4-5,15-18,20,22-23,25,46H2,(H,47,53)(H,49,54)(H2,48,50,55)/t36-,37-/m0/s1
• Isomeric SMILES: C1CCN(C1)CC2=CN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CCN)C(=O)NCC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl
• PubChem CID: 9853822

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives N-carbamoyl-alpha amino acids and derivatives Alpha amino acid amides N-alkylindoles Amphetamines and derivatives 3-alkylindoles Dichlorobenzenes Fluorobenzenes Aralkylamines N-alkylpyrrolidines N-acyl amines Aryl chlorides Aryl fluorides Substituted pyrroles Heteroaromatic compounds Trialkylamines Ureas Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organochlorides Organofluorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - Phenylalanine or derivatives - N-carbamoyl-alpha-amino acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - N-alkylindole - 3-alkylindole - Indole or derivatives - Indole - 1,3-dichlorobenzene - Chlorobenzene - Fluorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - N-acyl-amine - N-alkylpyrrolidine - Substituted pyrrole - Pyrrolidine - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carbonic acid derivative - Urea - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Organochloride - Organic oxide - Hydrocarbon derivative - Carbonyl group - Amine - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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)

F2R Tclin Proteinase-activated receptor 1 (1 Activities)

Discover Target: F2R

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

F2R Tclin Proteinase-activated receptor 1 (1799 Activities)

Discover Target: F2R

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 790.700 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 15
• Exact Mass: 789.277 Da
• Monoisotopic Mass: 789.277 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1240.000
• 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