Cosyntropin (CHEM045636)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:32:30 UTC
Update Date2016-11-09 01:23:23 UTC
Accession NumberCHEM045636
Identification
Common NameCosyntropin
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TetracosactideKegg
CortrosynKegg
1-24-ACTHMeSH
Synthetic acthMeSH
TetracosapeptideMeSH
1-24-CorticotropinMeSH
ACTH (1-24)MeSH
TetracosactrinMeSH
ACTH 1-24MeSH
CosyntropinMeSH
Corticotropin (1-24)-tetracosapeptideMeSH
Corticotropin (1-24)-peptideMeSH
ACTH, syntheticMeSH
CortosynMeSH
Chemical FormulaC136H210N40O31S
Average Molecular Mass2933.490 g/mol
Monoisotopic Mass2931.581 g/mol
CAS Registry Number16960-16-0
IUPAC Name(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2R)-2-{[(2R)-2-{[(2R)-6-amino-2-{[(2R)-6-amino-2-[(2-{[(2S)-2-({[(2S)-1-[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyethylidene)amino]hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
Traditional Name(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-({[(2S)-1-[(2R)-2-{[(2R)-2-{[(2R)-6-amino-2-{[(2R)-6-amino-2-[(2-{[(2S)-2-({[(2S)-1-[(2S)-6-amino-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxyethylidene)amino]hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyhexylidene]amino}-1-hydroxyhexylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES[H]C(N)(CO)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=N[C@@]([H])(CO)C(O)=N[C@@]([H])(CCSC)C(O)=N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC1=CN=CN1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CCCNC(N)=N)C(O)=N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(O)=NCC(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(C(C)C)C(O)=NCC(O)=N[C@]([H])(CCCCN)C(O)=N[C@]([H])(CCCCN)C(O)=N[C@]([H])(CCCNC(N)=N)C(O)=N[C@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CCCCN)C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(=O)N1CCC[C@@]1([H])C(O)=O
InChI IdentifierInChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1
InChI KeyZOEFCCMDUURGSE-CQVUSSRSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Arginine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Glutamic acid or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Valine or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • Serine or derivatives
  • Triptan
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Pyrrolidine-2-carboxamide
  • Imidazolyl carboxylic acid derivative
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine carboxylic acid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • N-acyl-amine
  • Substituted pyrrole
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Pyrrole
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Thioether
  • Carboximidamide
  • Sulfenyl compound
  • Dialkylthioether
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Azacycle
  • Carboxylic acid
  • Organooxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Imine
  • Primary aliphatic amine
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Primary alcohol
  • Primary amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.09 g/LALOGPS
logP0.66ALOGPS
logP0.69ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)2.68ChemAxon
pKa (Strongest Basic)12.36ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count66ChemAxon
Hydrogen Donor Count42ChemAxon
Polar Surface Area1228.52 ŲChemAxon
Rotatable Bond Count93ChemAxon
Refractivity801.42 m³·mol⁻¹ChemAxon
Polarizability310.64 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16129617
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available