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RK-95113

AlkaPlorer ID: AK063657

Synonym: 'RK-95113'

IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate

Structure

SMILES: CO[C@@H]1[C@H](OC(=O)N=C(O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C

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InChI: InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1

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InChIKey: MSHZHSPISPJWHW-PVDLLORBSA-N

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Reference

PubChem CID: 369976

NPASS: NPC480254

Source

Species Genus Family Order Class Phylum Kingdom Domain
Asimina triloba Asimina Annonaceae Magnoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 401.88700000000017

TPSA？: 93.18

MolLogP？: 3.394700000000003

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus CPAE IC50 4e-05 ug.mL-1 10.1016/s0960-894x(99)00577-6
Entamoeba histolytica Entamoeba histolytica IC50 0.026 ug.mL-1 10.1016/j.bmcl.2009.07.029
Gallus gallus Gallus gallus Eggs 85.0 % 10.1016/S0960-894X(96)00564-1
Homo sapiens 786-0 GI50 12647.36 nM None
Homo sapiens A-431 IC50 5300.0 nM 10.1016/S0960-894X(96)00564-1
Homo sapiens A498 GI50 17179.08 nM None
Homo sapiens A549 GI50 7227.7 nM None
Homo sapiens A549 IC50 50000.0 nM 10.1016/j.ejmech.2010.01.051
Homo sapiens ACHN GI50 14060.48 nM None
Homo sapiens Bel-7402 IC50 50000.0 nM 10.1016/j.ejmech.2010.01.051
Homo sapiens BGC-823 IC50 1480.0 nM 10.1016/j.bmc.2011.08.063
Homo sapiens BT-549 GI50 14554.59 nM None
Homo sapiens CAKI-1 GI50 10964.78 nM None
Homo sapiens CCRF-CEM GI50 899.5 nM None
Homo sapiens COLO 205 GI50 14157.94 nM None
Homo sapiens DLD-1 GI50 8830.8 nM None
Homo sapiens DMS-114 GI50 7030.72 nM None
Homo sapiens DMS-273 GI50 7112.14 nM None
Homo sapiens DU-145 GI50 12246.16 nM None
Homo sapiens EKVX GI50 14092.89 nM None
Homo sapiens HCC 2998 GI50 5807.64 nM None
Homo sapiens HCT-116 GI50 4645.15 nM None
Homo sapiens HCT-15 GI50 14060.48 nM None
Homo sapiens HeLa IC50 2020.0 nM 10.1016/j.bmc.2011.08.063
Homo sapiens HepG2 IC50 860.0 nM 10.1016/j.bmc.2011.08.063
Homo sapiens Histone deacetylase 6 Inhibition -13.79 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 0.19 % 10.6019/CHEMBL4808148
Homo sapiens HL-60 GI50 2535.13 nM None
Homo sapiens HOP-18 GI50 10000.0 nM None
Homo sapiens HOP-62 GI50 12941.96 nM None
Homo sapiens HOP-92 GI50 15559.66 nM None
Homo sapiens Hs-578T GI50 19906.73 nM None
Homo sapiens HT-29 GI50 5662.39 nM None
Homo sapiens HUVEC IC50 0.76 nM 10.1016/j.ejmech.2011.01.026
Homo sapiens HUVEC IC50 8.9 nM 10.1016/j.ejmech.2010.01.051
Homo sapiens HUVEC IC50 500.0 nM 10.1016/j.bmc.2008.11.050
Homo sapiens HUVEC IC50 1000.0 nM 10.1016/j.bmc.2008.11.050
Homo sapiens HUVEC IC50 1960.0 nM 10.1016/j.bmcl.2013.03.068
Homo sapiens HUVEC IC50 3160.0 nM 10.1016/j.bmc.2008.11.050
Homo sapiens IGROV-1 GI50 12161.86 nM None
Homo sapiens K562 GI50 12218.0 nM None
Homo sapiens KM12 GI50 11455.13 nM None
Homo sapiens KM-20L2 GI50 16557.7 nM None
Homo sapiens LOX IMVI GI50 5046.61 nM None
Homo sapiens LXFL 529 GI50 1782.38 nM None
Homo sapiens M14 GI50 5508.08 nM None
Homo sapiens M19-MEL GI50 6486.34 nM None
Homo sapiens Malme-3M GI50 5970.35 nM None
Homo sapiens MCF7 GI50 12387.97 nM None
Homo sapiens MCF7 IC50 50000.0 nM 10.1016/j.ejmech.2010.01.051
Homo sapiens MDA-MB-231 GI50 15922.09 nM None
Homo sapiens MDA-MB-435 GI50 11694.99 nM None
Homo sapiens MDA-N GI50 11428.78 nM None
Homo sapiens Methionine aminopeptidase 1 FC 2.2 None 10.1021/jm400227z
Homo sapiens Methionine aminopeptidase 1 IC50 nan None 10.1021/np800817y
Homo sapiens Methionine aminopeptidase 1 Inhibition nan % 10.1021/jm400227z
Homo sapiens Methionine aminopeptidase 1 Ratio 3.4 None 10.1021/jm400227z
Homo sapiens Methionine aminopeptidase 1 Ratio 4.3 None 10.1021/jm400227z
Homo sapiens Methionine aminopeptidase 2 Activity nan None 10.1016/j.bmcl.2009.07.029
Homo sapiens Methionine aminopeptidase 2 IC50 1.0 nM 10.1021/jm060559v
Homo sapiens Methionine aminopeptidase 2 IC50 1.0 nM 10.1021/np800817y
Homo sapiens Methionine aminopeptidase 2 IC50 1050.0 nM 10.1016/j.bmc.2011.08.063
Homo sapiens Methionine aminopeptidase 2 IC50 1320.0 nM 10.1016/j.bmcl.2013.03.068
Homo sapiens Methionine aminopeptidase 2 Ki 1.0 nM 10.1021/jm061182w
Homo sapiens MOLT-4 GI50 6561.45 nM None
Homo sapiens NCI/ADR-RES GI50 15995.58 nM None
Homo sapiens NCI-H226 GI50 19010.78 nM None
Homo sapiens NCI-H23 GI50 15848.93 nM None
Homo sapiens NCI-H322M GI50 14454.4 nM None
Homo sapiens NCI-H460 GI50 2037.04 nM None
Homo sapiens NCI-H522 GI50 5345.64 nM None
Homo sapiens OVCAR-3 GI50 3491.4 nM None
Homo sapiens OVCAR-4 GI50 14421.15 nM None
Homo sapiens OVCAR-5 GI50 17338.04 nM None
Homo sapiens OVCAR-8 GI50 15848.93 nM None
Homo sapiens PC-3 GI50 10739.89 nM None
Homo sapiens RPMI-8226 GI50 6934.26 nM None
Homo sapiens RXF 393 GI50 8356.03 nM None
Homo sapiens RXF 631 GI50 1671.09 nM None
Homo sapiens SF-268 GI50 13551.89 nM None
Homo sapiens SF-295 GI50 5649.37 nM None
Homo sapiens SF-539 GI50 10592.54 nM None
Homo sapiens SK-MEL-2 GI50 13645.83 nM None
Homo sapiens SK-MEL-28 GI50 12793.81 nM None
Homo sapiens SK-MEL-5 GI50 8830.8 nM None
Homo sapiens SK-OV-3 GI50 15310.87 nM None
Homo sapiens SN12C GI50 13677.29 nM None
Homo sapiens SNB-19 GI50 12022.64 nM None
Homo sapiens SNB-75 GI50 7961.59 nM None
Homo sapiens SNB-78 GI50 10000.0 nM None
Homo sapiens SR GI50 5636.38 nM None
Homo sapiens SW-620 GI50 9527.96 nM None
Homo sapiens T47D GI50 12647.36 nM None
Homo sapiens TK-10 GI50 18281.0 nM None
Homo sapiens U-251 GI50 3076.1 nM None
Homo sapiens UACC-257 GI50 10964.78 nM None
Homo sapiens UACC-62 GI50 11967.41 nM None
Homo sapiens UO-31 GI50 9885.53 nM None
Homo sapiens XF498 GI50 6353.31 nM None
Mus musculus EL4 IC50 3e-05 ug.mL-1 10.1016/s0960-894x(99)00577-6
Mus musculus Mus musculus Activity nan None 10.1021/jm060559v
Mus musculus P388 IC50 0.01 ug.mL-1 10.1016/s0960-894x(99)00577-6
Mus musculus P388 IC50 10.0 ug.mL-1 10.1016/j.bmcl.2005.05.065
Plasmodium falciparum Plasmodium falciparum IC50 0.0123 ug.mL-1 10.1016/j.bmcl.2009.07.029
Rattus norvegicus Thoracic aorta Inhibition nan % 10.1021/acs.jnatprod.8b00284
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 25.69 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -3.98 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.07 % 10.6019/CHEMBL4495565
Trypanosoma brucei Trypanosoma brucei IC50 2800.0 ug.mL-1 10.1016/j.bmcl.2009.07.029
None ADMET CC50 nan None 10.1016/j.ejmech.2010.01.051
None ADMET IC50 0.2 nM 10.1021/jm061182w
None ADMET IC50 12000.0 nM 10.1016/S0960-894X(96)00564-1
None AEC IC50 0.037 nM 10.1021/jm060559v
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None NON-PROTEIN TARGET IC50 0.0002 ug.mL-1 10.1016/j.bmcl.2005.05.065
None NON-PROTEIN TARGET IC50 0.0038 ug.mL-1 10.1016/j.bmcl.2005.05.065
None NON-PROTEIN TARGET IC50 5540.0 nM 10.1016/j.bmc.2011.08.063
None NON-PROTEIN TARGET Inhibition 50.0 % 10.1016/j.bmc.2008.07.003
None NON-PROTEIN TARGET Inhibition 78.0 % 10.1016/j.bmc.2008.07.003
None NON-PROTEIN TARGET Inhibition 82.0 % 10.1016/j.bmc.2008.07.003
None Unchecked IC50 1e-05 ug.mL-1 10.1016/j.ejmech.2020.112502
None Unchecked Inhibition nan % 10.1021/jm400227z
None Unchecked Ratio 1.0 None 10.1021/jm400227z
None Unchecked Ratio 1.1 None 10.1021/jm400227z
None Unchecked Ratio 1.3 None 10.1021/jm400227z
None Unchecked Ratio 1.6 None 10.1021/jm400227z
None Unchecked Ratio 4.5 None 10.1021/jm400227z

Metabolism Information