Chemical Information | |
Antiviral agent ID | DrugRepV_1651 | |
Antiviral agent name | Hydroxocobalamin | |
IUPAC Name | cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl] phosphate;hydroxide | |
SMILES (canonical) | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=N7)C=C8C(C(C(=N8)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].[Co+3] | |
SMILES (isomeric) | CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[OH-].[Co+3] | |
Molecular Formula | C62H89CoN13O15P | |
Molecular Weight (g/mol) | 1346.377 | |
InChl | InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-, | |
Structural Information | |
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Clinical Information | |
Category | Blood and Blood Forming Organs
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Primary Indication (Clinical trial phases) | Approved
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Biological Information | |
Primary Indication (Disease Category) | Non Infectious Disease
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Primary Indication (Disease) | Vitamin B12 deficiency
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Secondary Indication | Zika virus (ZIKV) NA MR766 | |
Secondary Indication (Approaches) | Experimental-HTS | |
Secondary Indication (Methods) | In-vitro | |
Secondary Indication (Model system) [cell lines/ animal models] | Astrocytes
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Secondary Indication (Mode of viral infection) | Adsorption
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Secondary Indication (Viral titer) | 1 MOI
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Secondary Indication (Mode of drug delivery) | Culture
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Secondary Indication (Cell based assay) | Cell viability assay
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Secondary Indication (Change) | No significant effect
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Secondary Indication (Type of Inhibition) | Percentage Inhibition [ 0 % ] | |
Reference | Xu M, Lee EM, Wen Z, Cheng Y, Huang WK, Qian X, Tcw J, Kouznetsova J, Ogden SC, Hammack C, Jacob F,.Identification of small-molecule inhibitors of Zika virus infection and induced neural cell death via a drug repurposing screen.Nat Med. 2016 Oct;22(10):1101-1107. doi: 10.1038/nm.4184. Epub 2016 Aug 29. PMID:27571349
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Comment | The identified compounds that either inhibit ZIKV infection or suppress infection-induced caspase-3 activity in different neural cells
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