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Triostin; Triostin A

AlkaPlorer ID: AK316719

Synonym: None

IUPAC Name: N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

Structure

SMILES: CC1N=C(O)C(N=C(O)C2=CN=C3C=CC=CC3=N2)COC(=O)C(C(C)C)N(C)C(=O)C2CSSCC(C(=O)N(C)C(C(C)C)C(=O)OCC(N=C(O)C3=CN=C4C=CC=CC4=N3)C(O)=NC(C)C(=O)N2C)N(C)C1=O

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InChI: InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)

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InChIKey: GULVULFEAVZHHC-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 1087.2519999999995

TPSA？: 315.76000000000005

MolLogP？: 3.4246000000000087

Number of H-Donors: 4

Number of H-Acceptors: 18

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 10.0 nM None
Homo sapiens A498 GI50 10.0 nM None
Homo sapiens A549 GI50 10.0 nM None
Homo sapiens ACHN GI50 10.0 nM None
Homo sapiens BT-549 GI50 10.0 nM None
Homo sapiens CAKI-1 GI50 10.0 nM None
Homo sapiens CCRF-CEM GI50 10.0 nM None
Homo sapiens COLO 205 GI50 10.0 nM None
Homo sapiens DU-145 GI50 10.0 nM None
Homo sapiens EKVX GI50 10.0 nM None
Homo sapiens HCC 2998 GI50 10.0 nM None
Homo sapiens HCT-116 GI50 10.0 nM None
Homo sapiens HCT-15 GI50 10.0 nM None
Homo sapiens HL-60 GI50 10.0 nM None
Homo sapiens HOP-62 GI50 10.0 nM None
Homo sapiens HOP-92 GI50 10.0 nM None
Homo sapiens Hs-578T GI50 10.0 nM None
Homo sapiens HT-29 GI50 10.0 nM None
Homo sapiens IGROV-1 GI50 10.0 nM None
Homo sapiens K562 GI50 10.0 nM None
Homo sapiens KM12 GI50 10.0 nM None
Homo sapiens LOX IMVI GI50 10.0 nM None
Homo sapiens M14 GI50 10.0 nM None
Homo sapiens Malme-3M GI50 10.0 nM None
Homo sapiens MCF7 GI50 10.0 nM None
Homo sapiens MDA-MB-231 GI50 10.0 nM None
Homo sapiens MDA-MB-435 GI50 10.0 nM None
Homo sapiens MDA-N GI50 10.0 nM None
Homo sapiens MOLT-4 GI50 10.0 nM None
Homo sapiens NCI/ADR-RES GI50 10.0 nM None
Homo sapiens NCI-H226 GI50 10.0 nM None
Homo sapiens NCI-H23 GI50 10.0 nM None
Homo sapiens NCI-H322M GI50 10.0 nM None
Homo sapiens NCI-H460 GI50 10.0 nM None
Homo sapiens NCI-H522 GI50 10.0 nM None
Homo sapiens OVCAR-3 GI50 10.0 nM None
Homo sapiens OVCAR-4 GI50 10.0 nM None
Homo sapiens OVCAR-5 GI50 10.0 nM None
Homo sapiens OVCAR-8 GI50 10.0 nM None
Homo sapiens PC-3 GI50 10.0 nM None
Homo sapiens RPMI-8226 GI50 10.0 nM None
Homo sapiens RXF 393 GI50 10.0 nM None
Homo sapiens SF-268 GI50 10.0 nM None
Homo sapiens SF-295 GI50 10.0 nM None
Homo sapiens SF-539 GI50 10.0 nM None
Homo sapiens SK-MEL-2 GI50 10.0 nM None
Homo sapiens SK-MEL-28 GI50 10.0 nM None
Homo sapiens SK-MEL-5 GI50 31.62 nM None
Homo sapiens SK-OV-3 GI50 10.0 nM None
Homo sapiens SN12C GI50 10.0 nM None
Homo sapiens SNB-19 GI50 10.0 nM None
Homo sapiens SNB-75 GI50 10.0 nM None
Homo sapiens SR GI50 114.29 nM None
Homo sapiens SW-620 GI50 10.0 nM None
Homo sapiens T47D GI50 10.0 nM None
Homo sapiens TK-10 GI50 10.0 nM None
Homo sapiens U-251 GI50 10.0 nM None
Homo sapiens UACC-257 GI50 10.0 nM None
Homo sapiens UACC-62 GI50 10.0 nM None
Homo sapiens UO-31 GI50 10.0 nM None

Metabolism Information