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name Structure Reference Source Properties Activities Metabolism

109802-17-7

AlkaPlorer ID: AK019973

Synonym: None

IUPAC Name: 5-bromo-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one

Structure

SMILES: O=C1C2=CC=CN=C2C2=NC=CC3=C4C=CC(Br)=CC4=NC1=C23

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InChI: InChI=1S/C18H8BrN3O/c19-9-3-4-10-11-5-7-21-16-14(11)17(22-13(10)8-9)18(23)12-2-1-6-20-15(12)16/h1-8H

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InChIKey: CPXBDTZAJSRIKJ-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None None Didemnidae Aplousobranchia Ascidiacea Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 362.186

TPSA？: 55.74

MolLogP？: 4.151900000000001

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 71.29 nM None
Homo sapiens A-427 IC50 60.0 nM 10.1021/jm0208774
Homo sapiens A498 GI50 19.59 nM None
Homo sapiens A549 GI50 122.46 nM None
Homo sapiens A549 IC50 400.0 nM 10.1021/jm0208774
Homo sapiens ACHN GI50 208.45 nM None
Homo sapiens BT-549 GI50 250.03 nM None
Homo sapiens CAKI-1 GI50 218.27 nM None
Homo sapiens CCRF-CEM GI50 98.86 nM None
Homo sapiens COLO 205 GI50 797.99 nM None
Homo sapiens DU-145 GI50 120.78 nM None
Homo sapiens EKVX GI50 1153.45 nM None
Homo sapiens HCC 2998 GI50 406.44 nM None
Homo sapiens HCT-116 GI50 25.0 nM None
Homo sapiens HCT-15 GI50 72.11 nM None
Homo sapiens HCT-15 IC50 100.0 nM 10.1021/jm0208774
Homo sapiens HL-60 GI50 40.46 nM None
Homo sapiens HOP-62 GI50 154.53 nM None
Homo sapiens HOP-92 GI50 437.52 nM None
Homo sapiens Hs-578T GI50 204.17 nM None
Homo sapiens HT-29 GI50 988.55 nM None
Homo sapiens IGROV-1 GI50 139.96 nM None
Homo sapiens J82 IC50 500.0 nM 10.1021/jm0208774
Homo sapiens K562 GI50 33.04 nM None
Homo sapiens KM12 GI50 147.23 nM None
Homo sapiens LoVo IC50 600.0 nM 10.1021/jm0208774
Homo sapiens LOX IMVI GI50 53.33 nM None
Homo sapiens M14 GI50 55.34 nM None
Homo sapiens Malme-3M GI50 107.65 nM None
Homo sapiens MCF7 GI50 36.64 nM None
Homo sapiens MCF7 IC50 90.0 nM 10.1021/jm0208774
Homo sapiens MDA-MB-231 GI50 103.28 nM None
Homo sapiens MDA-MB-435 GI50 198.15 nM None
Homo sapiens MDA-N GI50 224.91 nM None
Homo sapiens MOLT-4 GI50 95.5 nM None
Homo sapiens NCI/ADR-RES GI50 37.5 nM None
Homo sapiens NCI-H226 GI50 215.77 nM None
Homo sapiens NCI-H23 GI50 95.5 nM None
Homo sapiens NCI-H322M GI50 77.62 nM None
Homo sapiens NCI-H460 GI50 137.72 nM None
Homo sapiens NCI-H522 GI50 115.35 nM None
Homo sapiens OVCAR-3 GI50 124.17 nM None
Homo sapiens OVCAR-4 GI50 148.25 nM None
Homo sapiens OVCAR-5 GI50 240.44 nM None
Homo sapiens OVCAR-8 GI50 65.92 nM None
Homo sapiens PC-3 GI50 275.42 nM None
Homo sapiens PC-3 IC50 80.0 nM 10.1021/jm0208774
Homo sapiens RPMI-8226 GI50 74.82 nM None
Homo sapiens RXF 393 GI50 94.62 nM None
Homo sapiens SF-268 GI50 133.66 nM None
Homo sapiens SF-295 GI50 226.99 nM None
Homo sapiens SF-539 GI50 279.25 nM None
Homo sapiens SK-MEL-2 GI50 164.82 nM None
Homo sapiens SK-MEL-28 GI50 84.33 nM None
Homo sapiens SK-MEL-5 GI50 131.52 nM None
Homo sapiens SK-OV-3 GI50 239.33 nM None
Homo sapiens SN12C GI50 100.69 nM None
Homo sapiens SNB-19 GI50 270.4 nM None
Homo sapiens SNB-75 GI50 243.22 nM None
Homo sapiens SR GI50 22.13 nM None
Homo sapiens SW-620 GI50 26.42 nM None
Homo sapiens T-24 IC50 60.0 nM 10.1021/jm0208774
Homo sapiens T47D GI50 88.31 nM None
Homo sapiens T47D IC50 60.0 nM 10.1021/jm0208774
Homo sapiens TK-10 GI50 979.49 nM None
Homo sapiens U-251 GI50 84.33 nM None
Homo sapiens U373 MG IC50 600.0 nM 10.1021/jm0208774
Homo sapiens U-87 MG IC50 500.0 nM 10.1021/jm0208774
Homo sapiens UACC-257 GI50 225.94 nM None
Homo sapiens UACC-62 GI50 177.83 nM None
Homo sapiens UO-31 GI50 221.31 nM None
None NON-PROTEIN TARGET IC50 400.0 nM 10.1021/jm0208774
None Unchecked MTD 40.0 mg kg-1 10.1021/jm0208774

Metabolism Information