Ethyl 4-Methyl-6-(3-nitro-4,5-dimethoxyphenyl)-2-((1-(2-oxo-2-(ivermectin aglycon-13-O-yloxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)pyrimidine-5-carboxylate

ID: ALA4457879

Chembl Id: CHEMBL4457879

PubChem CID: 155525569

Max Phase: Preclinical

Molecular Formula: C55H70N6O16

Molecular Weight: 1071.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)nc(OCc2cn(CC(=O)O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)nn2)nc1-c1cc(OC)c(OC)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C55H70N6O16/c1-11-29(3)49-32(6)18-19-54(77-49)24-38-21-37(76-54)17-16-31(5)48(30(4)14-13-15-35-27-72-50-47(63)33(7)20-40(51(64)74-38)55(35,50)66)75-44(62)26-60-25-36(58-59-60)28-73-53-56-34(8)45(52(65)71-12-2)46(57-53)39-22-42(69-9)43(70-10)23-41(39)61(67)68/h13-16,20,22-23,25,29-30,32,37-38,40,47-50,63,66H,11-12,17-19,21,24,26-28H2,1-10H3/b14-13+,31-16+,35-15+/t29-,30-,32-,37+,38-,40-,47+,48-,49+,50+,54+,55+/m0/s1

Standard InChI Key:  HJOBIVYJCJCKCT-SWPILOSKSA-N

Alternative Forms

1. Parent:

   

   ALA4457879

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1071.19

Molecular Weight (Monoisotopic): 1070.4848

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References

1. Singh L, Fontinha D, Francisco D, Mendes AM, Prudêncio M, Singh K..  (2020)  Molecular Design and Synthesis of Ivermectin Hybrids Targeting Hepatic and Erythrocytic Stages of Plasmodium Parasites.,  63  (4): [PMID:32011136] [10.1021/acs.jmedchem.0c00033]

Source

Source(1):

• Scientific Literature