Mibenratide (CHEM132888)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 20:09:42 UTC | ||||||||
| Update Date | 2026-05-14 19:48:58 UTC | ||||||||
| Accession Number | CHEM132888 | ||||||||
| Identification | |||||||||
| Common Name | Mibenratide | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C87H129N27O30S2 | ||||||||
| Average Molecular Mass | 2097.270 g/mol | ||||||||
| Monoisotopic Mass | 2095.884 g/mol | ||||||||
| CAS Registry Number | 1239011-83-6 | ||||||||
| IUPAC Name | 3-[(1R,4S,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R,40S,43S,49S,52S,55S)-40-(4-aminobutyl)-28-benzyl-4,7-bis(3-carbamimidamidopropyl)-22-(2-carbamoylethyl)-52-(carbamoylmethyl)-16,31,49-tris(carboxymethyl)-34-(hydroxymethyl)-55-[(4-hydroxyphenyl)methyl]-10,19-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,48,51,54,57-octadecaoxo-25-(propan-2-yl)-59,60-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,47,50,53,56-octadecaazatricyclo[35.20.4.0^{43,47}]henhexacontan-13-yl]propanoic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N2 | ||||||||
| InChI Identifier | InChI=1S/C87H129N27O30S2/c1-40(2)67-84(143)103-49(23-25-61(89)117)70(129)98-42(4)69(128)104-54(34-64(121)122)77(136)101-50(24-26-63(119)120)71(130)97-41(3)68(127)99-47(16-10-28-95-86(91)92)72(131)100-48(17-11-29-96-87(93)94)74(133)111-58-38-145-146-39-59(82(141)110-57(37-115)80(139)108-55(35-65(123)124)78(137)105-52(79(138)113-67)31-43-13-6-5-7-14-43)112-73(132)46(15-8-9-27-88)102-83(142)60-18-12-30-114(60)85(144)56(36-66(125)126)109-76(135)53(33-62(90)118)107-75(134)51(106-81(58)140)32-44-19-21-45(116)22-20-44/h5-7,13-14,19-22,40-42,46-60,67,115-116H,8-12,15-18,23-39,88H2,1-4H3,(H2,89,117)(H2,90,118)(H,97,130)(H,98,129)(H,99,127)(H,100,131)(H,101,136)(H,102,142)(H,103,143)(H,104,128)(H,105,137)(H,106,140)(H,107,134)(H,108,139)(H,109,135)(H,110,141)(H,111,133)(H,112,132)(H,113,138)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H4,91,92,95)(H4,93,94,96)/t41-,42?,46?,47-,48?,49-,50-,51-,52-,53?,54-,55-,56-,57?,58-,59-,60-,67-/m0/s1 | ||||||||
| InChI Key | CQXYENUJCPYPTI-YXJUDSKISA-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 | ||||||||
