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SR142948A , CAS No.S613693, Antagonist of NTS 1 receptor

COA

Grade & Purity:

Moligand™

PubChem CID: 5311451

In stock

Item Number

S613693

Grouped product items
SKU	Size	Availability	Price	Qty
S613693-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
S613693-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90

View related series

NTS1 receptor Antagonist (4)

Basic Description

Synonyms	HMS3080F16 \| SR142948 \| SR-142948 \| 184162-64-9 (free base) \| E98719 \| 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid \| 2-[5-(2,6-dimethoxyphenyl)-1-
Specifications & Purity	Moligand™
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of NTS 1 receptor

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
        Level8 N-acyl-alpha amino acids

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 - N-acyl-alpha amino acids and derivatives
Direct Parent	N-acyl-alpha amino acids
Alternative Parents	Phenylpyrazoles Dimethoxybenzenes Benzamides Cumenes Phenylpropanes 2-heteroaryl carboxamides Anisoles Benzoyl derivatives Phenoxy compounds Pyrazole-5-carboxamides Alkyl aryl ethers Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	N-acyl-alpha-amino acid - Phenylpyrazole - Dimethoxybenzene - M-dimethoxybenzene - Phenylpropane - Cumene - Benzoic acid or derivatives - Benzamide - 2-heteroaryl carboxamide - Benzoyl - Methoxybenzene - Anisole - Phenoxy compound - Pyrazole-5-carboxamide - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Azole - Amino acid - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Carboxylic acid - Azacycle - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
External Descriptors	Not available
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)

NTSR1 Tchem Neurotensin receptor type 1 (1 Activities)

Discover Target: NTSR1

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

NTSR2 Tchem Neurotensin receptor type 2 (0 Activities)

Discover Target: NTSR2

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

Names and Identifiers

IUPAC Name	2-[[5-(2,6-dimethoxyphenyl)-1-[4-(3-dimethylaminopropyl-methylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
INCHI	InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
InChIKey	LWULHXVBLMWCHO-UHFFFAOYSA-N
Smiles	COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
Isomeric SMILES	CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC
PubChem CID	5311451

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	685.900 g/mol
XLogP3	3.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	13
Exact Mass	685.384 Da
Monoisotopic Mass	685.384 Da
Topological Polar Surface Area	126.000 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1170.000
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

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