Dopastatin (CHEM133605)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 20:37:43 UTC | ||||||||
| Update Date | 2026-05-14 19:56:03 UTC | ||||||||
| Accession Number | CHEM133605 | ||||||||
| Identification | |||||||||
| Common Name | Dopastatin | ||||||||
| Class | Small Molecule | ||||||||
| Description | Dopastatin is a chemical compound with the molecular formula C86H116N16O12S4. With an average molecular weight of 1,694 g/mol, Dopastatin is a heavy molecule. In terms of pharmacological activity, it has three recorded protein targets. It acts as an agonist, inhibitor, or modulator of the D(2) dopamine receptor (DRD2), the Somatostatin receptor type 2 (SSTR2), and Polyunsaturated fatty acid 5-lipoxygenase (ALOX5). | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C86H116N16O12S4 | ||||||||
| Average Molecular Mass | 1694.210 g/mol | ||||||||
| Monoisotopic Mass | 1692.784 g/mol | ||||||||
| CAS Registry Number | 868562-36-1 | ||||||||
| IUPAC Name | (2R)-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-2,6-bis[2-({[(2R,4R,7R)-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-4-yl]methyl}sulfanyl)acetamido]hexanamide | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | [H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@H]1CN(CCC)[C@]3([H])CC4=CNC5=C4C(=CC=C5)[C@@]3([H])C1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)CN2CCC | ||||||||
| InChI Identifier | InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62?,66-,67+,68?,69-,70?,71+,72-,73-,78+/m1/s1 | ||||||||
| InChI Key | WLBJBODHTIKYSL-RXHQQAJBSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
