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name Structure Reference Source Properties Activities Metabolism

19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹¹.0?,?.0¹?,²?]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

AlkaPlorer ID: AK551698

Synonym: None

IUPAC Name: 19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

Structure

SMILES: CCC1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=CC=C4C=C3CN1C2=O

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InChI: InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3

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InChIKey: VSJKWCGYPAHWDS-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rinorea anguifera Rinorea Violaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 348.3580000000001

TPSA？: 81.41999999999999

MolLogP？: 2.0796

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 27.93 nM None
Homo sapiens A 172 IC50 29.0 nM 10.1016/s0960-894x(98)00317-5
Homo sapiens A498 GI50 939.72 nM None
Homo sapiens A549 GI50 22.08 nM None
Homo sapiens ACHN GI50 153.46 nM None
Homo sapiens BT-549 GI50 211.35 nM None
Homo sapiens CAKI-1 GI50 10.0 nM None
Homo sapiens Caov-3 cell line IC50 32.0 nM 10.1016/s0960-894x(98)00317-5
Homo sapiens CCRF-CEM GI50 12.19 nM None
Homo sapiens COLO 205 GI50 100.93 nM None
Homo sapiens DLD-1 IC50 102.0 nM 10.1016/s0960-894x(98)00317-5
Homo sapiens DNA topoisomerase I IC50 1400.0 nM 10.1021/jm00070a013
Homo sapiens DNA topoisomerase I IC50 1600.0 nM 10.1021/jm00070a013
Homo sapiens DU-145 GI50 17.99 nM None
Homo sapiens EKVX GI50 86.9 nM None
Homo sapiens HCC 2998 GI50 895.36 nM None
Homo sapiens HCT-116 GI50 47.97 nM None
Homo sapiens HCT-15 GI50 239.33 nM None
Homo sapiens HL-60 GI50 16.98 nM None
Homo sapiens HOP-62 GI50 14.89 nM None
Homo sapiens HOP-92 GI50 119.95 nM None
Homo sapiens Hs-578T GI50 7726.81 nM None
Homo sapiens HT-29 GI50 65.31 nM None
Homo sapiens IGROV-1 GI50 63.53 nM None
Homo sapiens K562 GI50 45.5 nM None
Homo sapiens KATO III stomach cancer cell line IC50 448.0 nM 10.1016/s0960-894x(98)00317-5
Homo sapiens KM12 GI50 221.31 nM None
Homo sapiens LOX IMVI GI50 15.24 nM None
Homo sapiens M14 GI50 10.0 nM None
Homo sapiens Malme-3M GI50 430.53 nM None
Homo sapiens MCF7 GI50 40.46 nM None
Homo sapiens MDA-MB-231 GI50 857.04 nM None
Homo sapiens MDA-MB-435 GI50 139.0 nM None
Homo sapiens MDA-N GI50 81.66 nM None
Homo sapiens MOLT-4 GI50 10.0 nM None
Homo sapiens NCI/ADR-RES GI50 44.36 nM None
Homo sapiens NCI-H226 GI50 277.33 nM None
Homo sapiens NCI-H23 GI50 18.84 nM None
Homo sapiens NCI-H322M GI50 184.08 nM None
Homo sapiens NCI-H460 GI50 40.27 nM None
Homo sapiens NCI-H522 GI50 47.1 nM None
Homo sapiens OVCAR-3 GI50 308.32 nM None
Homo sapiens OVCAR-4 GI50 503.5 nM None
Homo sapiens OVCAR-5 GI50 346.74 nM None
Homo sapiens OVCAR-8 GI50 65.31 nM None
Homo sapiens Panel NCI-60 (60 carcinoma cell lines) GI50 5.99 None 10.1021/jm051029m
Homo sapiens PC-3 GI50 2032.36 nM None
Homo sapiens RPMI-8226 GI50 47.97 nM None
Homo sapiens RXF 393 GI50 72.95 nM None
Homo sapiens SF-268 GI50 16.75 nM None
Homo sapiens SF-295 GI50 10.0 nM None
Homo sapiens SF-539 GI50 15.7 nM None
Homo sapiens SK-MEL-2 GI50 575.44 nM None
Homo sapiens SK-MEL-28 GI50 334.2 nM None
Homo sapiens SK-MEL-5 GI50 47.32 nM None
Homo sapiens SK-OV-3 GI50 31.19 nM None
Homo sapiens SN12C GI50 70.31 nM None
Homo sapiens SNB-19 GI50 14.29 nM None
Homo sapiens SNB-75 GI50 21.53 nM None
Homo sapiens SR GI50 10.0 nM None
Homo sapiens SW-620 GI50 166.72 nM None
Homo sapiens T47D GI50 23.71 nM None
Homo sapiens TK-10 GI50 6729.77 nM None
Homo sapiens U-251 GI50 26.12 nM None
Homo sapiens UACC-257 GI50 416.87 nM None
Homo sapiens UACC-62 GI50 12.76 nM None
Homo sapiens UO-31 GI50 23.5 nM None
Mus musculus L1210 Activity nan None 10.1021/jm00227a019
Mus musculus L1210 IC50 35.0 nM 10.1016/s0960-894x(98)00317-5
Mus musculus L1210 ILS -43.0 % 10.1021/jm00227a019
Mus musculus L1210 ILS -6.0 % 10.1021/jm00227a019
Mus musculus L1210 ILS 16.0 % 10.1021/jm00227a019
Mus musculus L1210 ILS 60.0 % 10.1021/jm00227a019
Mus musculus L1210 ILS 84.0 % 10.1021/jm00227a019
Mus musculus L1210 ILS 155.0 % 10.1021/jm00227a019
Mus musculus L1210 T/C x100 nan None 10.1021/jm00165a014
Mus musculus Mus musculus Activity 13.67 None 10.1021/jm051029m
Mus musculus Mus musculus ED50 0.03 ug ml-1 10.1021/jm00165a014
Mus musculus Mus musculus T/C 222.0 % 10.1021/jm00179a016
Mus musculus P388 DOSE 8.0 mg.kg-1 10.1021/jm00179a016
Mus musculus P388 DOSE 16.0 mg.kg-1 10.1021/jm00179a016
Mus musculus P388 Dose range 16.0 mg kg-1 10.1021/jm00179a016
Mus musculus P388 T/C x100 220.0 mg kg-1 10.1021/jm00165a014
None ADMET Therapeutic index 8.0 None 10.1021/jm00179a016
None NON-PROTEIN TARGET ED50 0.04 ug ml-1 10.1021/jm00165a014
None NON-PROTEIN TARGET ED50 1.0 ug ml-1 10.1021/jm00179a016
None NON-PROTEIN TARGET T/C 128.0 % 10.1021/jm00045a007
None NON-PROTEIN TARGET T/C 148.0 % 10.1021/jm00045a007
None NON-PROTEIN TARGET T/C 163.0 % 10.1021/jm00045a007
None No relevant target solubility nan None 10.1021/jm00227a019
None Nucleic Acid Inhibition 39.0 % 10.1021/jm00165a014
None Nucleic Acid Inhibition 48.0 % 10.1021/jm00165a014
None Nucleic Acid Inhibition 70.0 % 10.1021/jm00165a014

Metabolism Information