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CHEBI:147302 - CGP-42112A

ChEBI IDCHEBI:147302
ChEBI NameCGP-42112A
Stars
DefinitionA hexapeptide consisting of L-tyrosine, L-lysine, L-histidine, L-proline and L-isoleucine amino acid residues coupled in sequence and in which the amino group of the L-tyrosyl residue is substituted by a (pyridin-3-ylcarbonyl)nitrilo group and in which the L-lysyl side chain amino group is substituted by a {N2-[(benzyloxy)carbonyl]-L-arginyl}nitrilo group. It is a potent angiotensin II receptor type 2 (AT2 receptor) agonist.
Last Modified1 May 2020
SubmitterSandra Orchard
DownloadsMolfile
FormulaC52H69N13O11
Net Charge0
Average Mass1052.204
Monoisotopic Mass1051.52395
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cncn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyUXGNARZDONUMMK-LRMQDCNJSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
angiotensin receptor agonist  A hormone antagonist that acts at angiotensin receptors.
Applications:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
neuroprotective agent  Any compound that can be used for the treatment of neurodegenerative disorders.
angiotensin receptor agonist  A hormone antagonist that acts at angiotensin receptors.
vasodilator agent  A drug used to cause dilation of the blood vessels.
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
CGP-42112A (CHEBI:147302) has role angiotensin receptor agonist (CHEBI:138416)
CGP-42112A (CHEBI:147302) has role anti-inflammatory agent (CHEBI:67079)
CGP-42112A (CHEBI:147302) has role antineoplastic agent (CHEBI:35610)
CGP-42112A (CHEBI:147302) has role neuroprotective agent (CHEBI:63726)
CGP-42112A (CHEBI:147302) has role vasodilator agent (CHEBI:35620)
CGP-42112A (CHEBI:147302) is a benzyl ester (CHEBI:90628)
CGP-42112A (CHEBI:147302) is a oligopeptide (CHEBI:25676)
CGP-42112A (CHEBI:147302) is a pyridinecarboxamide (CHEBI:25529)
IUPAC Name 
N6-{N2-[(benzyloxy)carbonyl]-L-arginyl}-N2-[N-(pyridin-3-ylcarbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine
Synonyms  Source
CGP42112AChemIDplus
CGP-42112ChemIDplus
N6-{N2-[(benzyloxy)carbonyl]-L-arginyl}-N2-[N-(pyridine-3-carbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucineIUPAC
Nα-nicotinoyl-Tyr-(Nα-Cbz-Arg)-Lys-His-Pro-IleChEBI
N6-[[(phenylmethoxy)carbonyl]-L-Arg-]-N2-[[(pyridin-3-yl)carbonyl]-L-Tyr-]-L-Lys-L-His-L-Pro-L-Ile-OHChEBI
CGP 42112AChEBI
Registry NumbersSources
Reaxys:8184948Reaxys
CAS:127060-75-7ChemIDplus
Citations