Nemifitide diTFA - ≥99% , CAS No.204992-09-6

CAS: 204992-09-6 Cat. No.: N651056 Molecular Weight: 922.80 PubChem CID: 6918347

GRADE & PURITY ≥99%

Synonyms

Nemifitide bis(trifluoroacetate) | Nemifitide ditriflutate (USAN) | 4-Fluoro-L-phenylalanyl-trans-4-hydroxy-L-prolyl-L-arginylglycyl-L-tryptophanamide bis(trifluoroacetate) (salt) | HY-105077A | Nemifitide ditriflutate | INN00835 | INN-00835 | 27454M5E8Z

Storage

Protected from light,Desiccated,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Nemifitide diTFA (INN 00835 diTFA) is a synthetic pentapeptide antidepressant with a potential for rapid onset of action. Nemifitide diTFA is a peptide analog of melanocyte-inhibiting factor (MIF) . Nemifitide diTFA can cross the blood-brain barrier .

In Vitro

Nemifitide diTFA (INN 00835 diTFA) and its active metabolite (M1) bind at micromolar concentrations to several receptors including the 5-HT 2A , 5-HT 2C , melanocortin MC4, MC5 and bombesin. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Nemifitide diTFA (INN 00835 diTFA; 0.3 mg/kg; IP; daily; for 14 days) significantly increases swimming in the FSL rats after just 5 days of treatment and has long-lasting effect. Nemifitide diTFA (0.0125-15.0 mg/kg) significantly increases swimming in the FSL rats at both low (0.025-0.3 mg/kg) and high (3.0-15.0 mg/kg) doses but not at intermediate (0.4-2.4 mg/kg) doses. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Flinders Sensitive Line (FSL) rat weighing 280-320 gDosage: 0.3 mg/kg Administration: IP; daily; for 14 days Result: Significantly increased swimming in the FSL rats after just 5 days of treatment and had long-lasting effect.

Form:Solid

Specifications

Synonyms

Nemifitide bis(trifluoroacetate) | Nemifitide ditriflutate (USAN) | 4-Fluoro-L-phenylalanyl-trans-4-hydroxy-L-prolyl-L-arginylglycyl-L-tryptophanamide bis(trifluoroacetate) (salt) | HY-105077A | Nemifitide ditriflutate | INN00835 | INN-00835 | 27454M5E8Z

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Nemifitide diTFA (INN 00835 diTFA) is a synthetic pentapeptide antidepressant with a potential for rapid onset of action. Nemifitide diTFA is a peptide analog of melanocyte-inhibiting factor (MIF). Nemifitide diTFA can cross the blood-brain barr

Storage

Protected from light, Desiccated, Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1C(CN(C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)C(CC4=CC=C(C=C4)F)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[(2S)-1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• InChIKey: QXCFOJXOLMOPRK-QOXNQHIRSA-N
• INCHI: 1S/C33H43FN10O6.2C2HF3O2/c34-20-9-7-18(8-10-20)12-23(35)32(50)44-17-21(45)14-27(44)31(49)43-25(6-3-11-39-33(37)38)30(48)41-16-28(46)42-26(29(36)47)13-19-15-40-24-5-2-1-4-22(19)24;2*3-2(4,5)1(6)7/h1-2,4-5,7-10,15,21,23,25-27,40,45H,3,6,11-14,16-17,35H2,(H2,36,47)(H,41,48)(H,42,46)(H,43,49)(H4,37,38,39);2*(H,6,7)/t21-,23+,25+,26+,27+;;/m1../s1
• Isomeric SMILES: C1[C@H](CN([C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)C(=O)[C@H](CC4=CC=C(C=C4)F)N)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• Alternate CAS: 204992-09-6
• PubChem CID: 6918347
• MeSH Entry Terms: 4-fluoro-L-phenylalanyl-trans-4-hydroxy-L-prolyl-L-arginyl-glycyl-tryptophanamide ditrifluoroacetate;INN 00835;INN-00835;INN00835;nemifitide ditriflutate
• Molecular Weight: 922.80

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 Oligopeptides

• 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: Oligopeptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Proline and derivatives Tryptamines and derivatives Alpha amino acid amides Amphetamines and derivatives 3-alkylindoles N-acylpyrrolidines Pyrrolidinecarboxamides Fluorobenzenes Aralkylamines Substituted pyrroles N-acyl amines Aryl fluorides Alpha-halocarboxylic acids Tertiary carboxylic acid amides Heteroaromatic compounds Guanidines Secondary carboxylic acid amides Primary carboxylic acid amides Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboximidamides Carboxylic acids Monoalkylamines Hydrocarbon derivatives Organofluorides Carbonyl compounds Organic oxides Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Proline or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Triptan - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole or derivatives - Indole - Pyrrolidine carboxylic acid or derivatives - N-acylpyrrolidine - Pyrrolidine-2-carboxamide - Halobenzene - Fluorobenzene - Aralkylamine - N-acyl-amine - Substituted pyrrole - Benzenoid - Aryl halide - Aryl fluoride - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Alpha-halocarboxylic acid - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Pyrrole - Alpha-halocarboxylic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary alcohol - Guanidine - Amino acid or derivatives - Primary carboxylic acid amide - Carboximidamide - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Carboxylic acid - Azacycle - Alcohol - Carbonyl group - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• 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

Chemical and Physical Properties

• Solubility: H2O : 250 mg/mL (270.91 mM; Need ultrasonic)
• Molecular Weight: 922.800 g/mol
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 16
• Exact Mass: 922.321 Da
• Monoisotopic Mass: 922.321 Da
• Topological Polar Surface Area: 352.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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: 3

XLogP3