Neurokinin B - ≥95%(HPLC) , CAS No.86933-75-7

CAS: 86933-75-7 Cat. No.: N118980 Molecular Weight: 1210.43

GRADE & PURITY ≥95%(HPLC)

Synonyms

AS-83342 | BDBM50079412 | NKB | GTPL2090 | NEUROKININ K | (NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 | SR-05000014260 | SR-05000014260-1 | Tachykinin-3 | Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 | Neurokinin B (human, porcine) | CHEBI:80312 | DTX

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Amino acid sequence Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2

Specifications

Synonyms

AS-83342 | BDBM50079412 | NKB | GTPL2090 | NEUROKININ K | (NKB)Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 | SR-05000014260 | SR-05000014260-1 | Tachykinin-3 | Asp-Met-His-Asp-Phe-Phe-Val-Gly-Leu-Met-NH2 | Neurokinin B (human, porcine) | CHEBI:80312 | DTX

Specifications & Purity

≥95%(HPLC)

Biochemical and Physiological Mechanisms

Endogenous tachykinin agonist with preference for the NK-3 receptor. Potent bronchoconstrictor; may have neuromodulatory role in brain.

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.

Purity

≥95%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)NC(=O)C(CC(=O)O)N
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• InChIKey: NHXYSAFTNPANFK-HDMCBQFHSA-N
• INCHI: 1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N
• Molecular Weight: 1210.43
• Reaxy-Rn: 25458708
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25458708&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic Polymers
    • Class Polypeptides

• Kingdom: Organic compounds
• Superclass: Organic Polymers
• Class: Polypeptides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polypeptides
• Alternative Parents: Peptides Phenylalanine and derivatives Histidine and derivatives Leucine and derivatives Methionine and derivatives Aspartic acid and derivatives N-acyl-alpha amino acids and derivatives Valine and derivatives Alpha amino acid amides Amphetamines and derivatives Imidazolyl carboxylic acids and derivatives N-acyl amines Dicarboxylic acids and derivatives Heteroaromatic compounds Amino acids Secondary carboxylic acid amides Primary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Carboxylic acids Dialkylthioethers Organopnictogen compounds Carbonyl compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Polypeptide - Alpha peptide - Phenylalanine or derivatives - Histidine or derivatives - Leucine or derivatives - Aspartic acid or derivatives - Methionine or derivatives - N-acyl-alpha amino acid or derivatives - Valine or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Imidazolyl carboxylic acid derivative - N-acyl-amine - Fatty amide - Dicarboxylic acid or derivatives - Benzenoid - Monocyclic benzene moiety - Fatty acyl - Azole - Heteroaromatic compound - Imidazole - Amino acid or derivatives - Secondary carboxylic acid amide - Amino acid - Carboxamide group - Primary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Dialkylthioether - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Thioether - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organosulfur compound - Primary aliphatic amine - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
• External Descriptors: polypeptide

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 Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

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

TACR2 Tchem Neurokinin 2 receptor (3341 Activities)

Discover Target: TACR2

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

TACR3 Tchem Neurokinin 3 receptor (1696 Activities)

Discover Target: TACR3

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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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

Cricetinae gen. sp. (3197 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

• Molecular Weight: 1210.400 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 38
• Exact Mass: 1209.53 Da
• Monoisotopic Mass: 1209.53 Da
• Topological Polar Surface Area: 485.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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