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Mipsagargin , Sarcoplasmic/endoplasmic reticulum calcium ATPase inhibitor, CAS No.1245732-48-2, Sarcoplasmic/endoplasmic reticulum calcium ATPase inhibitor
Basic Description
Synonyms
Mipsagargin | DB11813 | Mipsagargin [INN] | Mipsagargin [USAN:INN] | D10715 | MIPSAGARGIN [WHO-DD] | G-202 | MIPSAGARGIN [USAN] | Q032I35QMX | AKOS040759491 | HY-16215 | Mipsagargin (USAN/INN) | UNII-Q032I35QMX | Q27286827 | CHEMBL3989865
Action Type
INHIBITOR
Mechanism of action
Sarcoplasmic/endoplasmic reticulum calcium ATPase inhibitor
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
Gamma-glutamyl amino acids Glutamic acid and derivatives Glutamine and derivatives Asparagine and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Fatty acid esters N-acyl amines Gamma butyrolactones Tetrahydrofurans Tertiary alcohols Enoate esters 1,2-diols Amino acids Secondary carboxylic acid amides Cyclic alcohols and derivatives Oxacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Alpha-oligopeptide - Gamma-glutamyl alpha-amino acid - Glutamine or derivatives - Glutamic acid or derivatives - Asparagine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty acid ester - N-acyl-amine - Gamma butyrolactone - Fatty amide - Fatty acyl - Enoate ester - Tetrahydrofuran - Tertiary alcohol - Alpha,beta-unsaturated carboxylic ester - Cyclic alcohol - Secondary carboxylic acid amide - Carboxamide group - Lactone - 1,2-diol - Amino acid - Amino acid or derivatives - Carboxylic acid ester - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Primary amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Aliphatic 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)
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)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-4-[[12-[[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-
INCHI
InChI=1S/C66H100N6O27/c1-8-10-11-17-20-24-51(81)96-55-53-52(37(4)54(55)97-62(91)36(3)9-2)56-66(94,65(7,93)63(92)98-56)44(35-64(53,6)99-38(5)73)95-50(80)23-21-18-15-13-12-14-16-19-22-33-68-48(77)34-39(67)57(82)72-43(61(89)90)27-31-47(76)70-41(59(85)86)25-2
InChIKey
UPYNTAIBQVNPIH-ODMLWHIESA-N
Smiles
CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)CC(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)N)(C(C(=O)O3)(C)O)O
Isomeric SMILES
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)N)([C@](C(=O)O3)(C)O)O
PubChem CID
24772106
Molecular Weight
1409.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
1409.500 g/mol
XLogP3
-0.400
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
28
Rotatable Bond Count
50
Exact Mass
1408.66 Da
Monoisotopic Mass
1408.66 Da
Topological Polar Surface Area
530.000 Ų
Heavy Atom Count
99
Formal Charge
0
Complexity
2990.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
13
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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