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Aliskiren Hydrochloride , CAS No.173399-03-6
a synthetic non-pepetide renin inhibitor
Basic Description
Synonyms
AM84607 | Tox21_113592 | Aliskiren hydrochloride | (2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(3-methoxypropoxy)benzyl)-8-methylnonanamide hydrochloride | BSJUIBZAXCXFMZ-NATPOTRJSA-N | J-010902 | DTXSID
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Aliskiren hydrochloride is a direct renin inhibitor with an IC|50|= 0.72 nM. Renin is the first enzyme in the renin-angiotensin-aldosterone system (RAAS) and cleaves angiotensinogen, an inactive peptide, into angiotensin I. Inhibition of renin prevents this cleavage and subsequent activiation of angiotensin II receptors.
Taxonomic Classification
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
Direct Parent
Delta amino acids and derivatives
Alternative Parents
Beta amino acids and derivatives Phenylbutylamines Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Aralkylamines N-acyl amines Secondary carboxylic acid amides 1,2-aminoalcohols Secondary alcohols Primary carboxylic acid amides Dialkyl ethers Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Delta amino acid or derivatives - Phenylbutylamine - Beta amino acid or derivatives - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - N-acyl-amine - Fatty acyl - Benzenoid - Fatty amide - Carboxamide group - Secondary carboxylic acid amide - 1,2-aminoalcohol - Primary carboxylic acid amide - Secondary alcohol - Dialkyl ether - Ether - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrochloride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as delta amino acids and derivatives. These are compounds containing a carboxylic acid group and an amino group at the C5 carbon 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
INCHI
InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1
InChIKey
BSJUIBZAXCXFMZ-NATPOTRJSA-N
Smiles
CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.Cl
Isomeric SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.Cl
RTECS
DA6613500
Molecular Weight
588.22
Reaxy-Rn
13788726
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13788726&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in methanol, chloroform, and water.
Refractive Index
n20D1.51 (Predicted)
Melt Point(°C)
76-78° C
Molecular Weight
588.200 g/mol
XLogP3
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
19
Exact Mass
587.37 Da
Monoisotopic Mass
587.37 Da
Topological Polar Surface Area
146.000 Ų
Heavy Atom Count
40
Formal Charge
0
Complexity
717.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
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
2
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