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Octreotide acetate,SMS 201995 - >99%, high purity , CAS No.79517-01-4
Potent, long-acting synthetic somatostatin receptor agonist
Basic Description
Synonyms
10-(4-Amino-butyl)-19-(2-amino-3-phenyl-propionylamino)-16-benzyl-7-(1-hydroxy-ethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (2-hydroxy-1- | HMS2090C09 | 83150-76-9 (free base) | BDBM
Specifications & Purity
Moligand™, ≥99%
Biochemical and Physiological Mechanisms
Potent, long-acting synthetic somatostatin receptor agonist. Somatostatin octapeptide analog. Antiproliferative and antiangiogenic. Active in vitro and in vivo .
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.
Grade
Moligand™
Note
Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one week. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Taxonomic Classification
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
Cyclic peptides Phenylalanine and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides 3-alkylindoles Amphetamines and derivatives Aralkylamines Substituted pyrroles Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Organic disulfides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Primary alcohols
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Alpha-oligopeptide - Cyclic alpha peptide - Phenylalanine or derivatives - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Amphetamine or derivatives - 3-alkylindole - Indole - Indole or derivatives - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Substituted pyrrole - Fatty amide - Fatty acyl - Heteroaromatic compound - Pyrrole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Lactam - Organic disulfide - Azacycle - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Alcohol - Primary aliphatic amine - Primary amine - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary alcohol - 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.
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
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
INCHI
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
InChIKey
DEQANNDTNATYII-OULOTJBUSA-N
Smiles
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O
Isomeric SMILES
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O
Alternate CAS
83150-76-9
Molecular Weight
1079.29
Reaxy-Rn
24749146
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24749146&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
1019.200 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
14
Rotatable Bond Count
17
Exact Mass
1018.44 Da
Monoisotopic Mass
1018.44 Da
Topological Polar Surface Area
383.000 Ų
Heavy Atom Count
71
Formal Charge
0
Complexity
1740.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
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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L2130037