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VTP 27999 trifluoroacetate - 10mM in DMSO, high purity , CAS No.1013937-63-7
Highly potent and selective renin inhibitor
Basic Description
Synonyms
MethylN-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate
Specifications & Purity
10mM in DMSO
Biochemical and Physiological Mechanisms
Highly potent and selective renin inhibitor (IC50= 0.47 nM). Displays >1000-fold selectivity over related and unrelated off-targets. Blocks renin-stimulated ERK1/2 phosphorylation in vascular smooth muscle cells. Exhibits a different mode of action toalis
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Piperidines
Subclass
Piperidinecarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Piperidinecarboxamides
Alternative Parents
Benzylethers Chlorobenzenes Oxanes Aryl chlorides Methylcarbamates Alpha-halocarboxylic acids Ureas Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Not available
Substituents
Piperidinecarboxamide - 1-piperidinecarboxamide - Benzylether - Halobenzene - Chlorobenzene - Benzenoid - Oxane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Methylcarbamate - Carbamic acid ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Urea - Oxacycle - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
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.
Names and Identifiers
IUPAC Name
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
INCHI
InChI=1S/C26H41ClN4O5.C2HF3O2/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;3-2(4,5)1(6)7/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);(H,6,7)/t19-,21-,23+,24+;/m1./s1
InChIKey
SYWYSVAEGXHOJO-VIEYARBJSA-N
Smiles
CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC.C(=O)(C(F)(F)F)O
PubChem CID
121513870
Molecular Weight
639.1
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
heat sensitive；Moisture sensitive
Molecular Weight
639.100 g/mol
XLogP3
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
11
Rotatable Bond Count
12
Exact Mass
638.269 Da
Monoisotopic Mass
638.269 Da
Topological Polar Surface Area
138.000 Ų
Heavy Atom Count
43
Formal Charge
0
Complexity
756.000
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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