FK 888 - Moligand™, ≥98%(HPLC) , Antagonist of NK 1 receptor;Antagonist of NK 2 receptor, CAS No.138449-07-7, Antagonist of NK 1 receptor;Antagonist of NK 2 receptor

CAS: 138449-07-7 Cat. No.: F287031 Molecular Weight: 588.69 PubChem CID: 107967

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

DTXSID70160680 | (4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)-L-alaninamide | FK888 | FK-888 | FK 888 | L-Alaninamide, (4R)-4-hydroxy-1-((1-methyl-1H-indol-3-yl)carbonyl)-L-prolyl-N-methyl-3-(2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID70160680 | (4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)-L-alaninamide | FK888 | FK-888 | FK 888 | L-Alaninamide, (4R)-4-hydroxy-1-((1-methyl-1H-indol-3-yl)carbonyl)-L-prolyl-N-methyl-3-(2-

Specifications & Purity

Moligand™, ≥98%(HPLC)

Biochemical and Physiological Mechanisms

Selective, high affinity tachykinin NK1receptor antagonist (Ki= 0.69 nM) that displays 320-fold selectivity for human over rat NK1receptors. Inhibits substance P-induced contraction of isolated guinea pig trachea (IC50= 32 nM) and inhibits substance P-ind

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

ANTAGONIST

Mechanism of action

Antagonist of NK 1 receptor;Antagonist of NK 2 receptor

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
• IUPAC Name: (2S,4R)-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide
• InChIKey: BFNKQTIJVFGCKQ-PDJGWCFMSA-N
• INCHI: 1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31+,33+/m1/s1
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O
• PubChem CID: 107967
• Molecular Weight: 588.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Indolecarboxamides and derivatives N-alkylindoles Naphthalenes Indoles Pyrrole carboxamides N-acylpyrrolidines Benzene and substituted derivatives N-methylpyrroles Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Indolecarboxamide derivative - Indolecarboxylic acid derivative - N-alkylindole - Naphthalene - Indole - Indole or derivatives - N-acylpyrrolidine - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - N-methylpyrrole - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous amide - Pyrrole - Pyrrolidine - Carboxamide group - Secondary alcohol - Organic 1,3-dipolar compound - Carboximidic acid derivative - Azacycle - Organoheterocyclic compound - Carboximidic acid - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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)

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

TACR2 Tchem Substance-K receptor (1 Activities)

Discover Target: TACR2

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

Associated Targets(non-human)

Cruzipain (33337 Activities)

Explore this target

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 58.87, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 58.87, Max Conc. mM: 100
• Molecular Weight: 588.700 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 588.274 Da
• Monoisotopic Mass: 588.274 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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