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Aerothionin

AlkaPlorer ID: AK283400

Synonym: None

IUPAC Name: 7,9-dibromo-N-[4-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Structure

SMILES: COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2

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InChI: InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)

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InChIKey: BJWQSQOWGBUSFC-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 818.1080000000003

TPSA？: 160.29999999999998

MolLogP？: 2.841600000000001

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 31117.16 nM None
Homo sapiens A498 GI50 30974.19 nM None
Homo sapiens A549 GI50 30619.63 nM None
Homo sapiens ACHN GI50 26302.68 nM None
Homo sapiens BT-549 GI50 33573.76 nM None
Homo sapiens CAKI-1 GI50 63386.97 nM None
Homo sapiens CCRF-CEM GI50 10092.53 nM None
Homo sapiens COLO 205 GI50 15776.11 nM None
Homo sapiens DU-145 GI50 31550.05 nM None
Homo sapiens HCC 2998 GI50 52119.47 nM None
Homo sapiens HCT-116 GI50 18155.16 nM None
Homo sapiens HCT-15 GI50 48977.88 nM None
Homo sapiens HL-60 GI50 20606.3 nM None
Homo sapiens HOP-62 GI50 30549.21 nM None
Homo sapiens HOP-92 GI50 26242.19 nM None
Homo sapiens Hs-578T GI50 12416.52 nM None
Homo sapiens HT-29 GI50 15885.47 nM None
Homo sapiens IGROV-1 GI50 11721.95 nM None
Homo sapiens K562 GI50 16292.96 nM None
Homo sapiens KM12 GI50 12359.47 nM None
Homo sapiens LOX IMVI GI50 16982.44 nM None
Homo sapiens M14 GI50 15488.17 nM None
Homo sapiens Malme-3M GI50 16405.9 nM None
Homo sapiens MCF7 GI50 21827.3 nM None
Homo sapiens MDA-MB-231 GI50 22284.35 nM None
Homo sapiens MDA-MB-435 GI50 19860.95 nM None
Homo sapiens MDA-N GI50 16710.91 nM None
Homo sapiens NCI/ADR-RES GI50 51168.18 nM None
Homo sapiens NCI-H226 GI50 4731.51 nM None
Homo sapiens NCI-H23 GI50 40457.59 nM None
Homo sapiens NCI-H322M GI50 30130.06 nM None
Homo sapiens NCI-H460 GI50 26424.09 nM None
Homo sapiens NCI-H522 GI50 11297.96 nM None
Homo sapiens OVCAR-3 GI50 15559.66 nM None
Homo sapiens OVCAR-4 GI50 54325.03 nM None
Homo sapiens OVCAR-5 GI50 50350.06 nM None
Homo sapiens OVCAR-8 GI50 20276.83 nM None
Homo sapiens PC-3 GI50 20370.42 nM None
Homo sapiens RPMI-8226 GI50 8994.98 nM None
Homo sapiens RXF 393 GI50 24774.22 nM None
Homo sapiens SF-268 GI50 13520.73 nM None
Homo sapiens SF-295 GI50 25061.09 nM None
Homo sapiens SF-539 GI50 19769.7 nM None
Homo sapiens SK-MEL-2 GI50 23713.74 nM None
Homo sapiens SK-MEL-28 GI50 25468.3 nM None
Homo sapiens SK-MEL-5 GI50 11857.69 nM None
Homo sapiens SK-OV-3 GI50 27227.01 nM None
Homo sapiens SN12C GI50 25644.84 nM None
Homo sapiens SNB-19 GI50 37325.02 nM None
Homo sapiens SNB-75 GI50 16943.38 nM None
Homo sapiens SR GI50 13803.84 nM None
Homo sapiens SW-620 GI50 37068.07 nM None
Homo sapiens T47D GI50 11428.78 nM None
Homo sapiens TK-10 GI50 65313.06 nM None
Homo sapiens U-251 GI50 25822.6 nM None
Homo sapiens UACC-257 GI50 16292.96 nM None
Homo sapiens UACC-62 GI50 31841.98 nM None
Homo sapiens UO-31 GI50 43151.91 nM None

Metabolism Information