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mycothiazole

AlkaPlorer ID: AK019324

Synonym: '114582-75-1', '(-)-Mycothiazole', 'Carbamic acid, ((4Z,7R)-8-(4-((2Z)-2,5-hexadienyl)-2-thiazolyl)-7-hydroxy-8-methyl-3-methylene-4-nonenyl)-,methyl ester', '(R)-(-)-Mycothiazole'

IUPAC Name: methyl N-[(Z,7R)-8-[4-[(2Z)-hexa-2,5-dienyl]-1,3-thiazol-2-yl]-7-hydroxy-8-methyl-3-methylidenenon-4-enyl]carbamate

Structure

SMILES: C=CC/C=C\CC1=CSC(C(C)(C)[C@H](O)C/C=C\C(=C)CCN=C(O)OC)=N1

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InChI: InChI=1S/C22H32N2O3S/c1-6-7-8-9-12-18-16-28-20(24-18)22(3,4)19(25)13-10-11-17(2)14-15-23-21(26)27-5/h6,8-11,16,19,25H,1-2,7,12-15H2,3-5H3,(H,23,26)/b9-8-,11-10-/t19-/m1/s1

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InChIKey: WOVFSYAJXQSJES-OEKGKEFLSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Cacospongia mycofijiensis Cacospongia Thorectidae Dictyoceratida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 404.5760000000002

TPSA？: 74.94000000000001

MolLogP？: 4.909400000000005

Number of H-Donors: 2

Number of H-Acceptors: 5

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens A498 GI50 63095.73 nM 10.1021/np0503597
Homo sapiens A549 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens ACHN GI50 50118.72 nM 10.1021/np0503597
Homo sapiens BT-549 GI50 3162.28 nM 10.1021/np0503597
Homo sapiens CAKI-1 GI50 63095.73 nM 10.1021/np0503597
Homo sapiens CCRF-CEM GI50 31622.78 nM 10.1021/np0503597
Homo sapiens COLO 205 GI50 63095.73 nM 10.1021/np0503597
Homo sapiens DLD-1 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens DMS-114 GI50 12.59 nM 10.1021/np0503597
Homo sapiens DMS-273 GI50 3162.28 nM 10.1021/np0503597
Homo sapiens DU-145 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens EKVX GI50 25118.86 nM 10.1021/np0503597
Homo sapiens HCC 2998 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens HCT-116 Activity 10.0 ug ml-1 10.1021/np800817y
Homo sapiens HCT-116 GI50 630.96 nM 10.1021/np0503597
Homo sapiens HCT-116 IC50 0.0015 ug.mL-1 10.1021/np800817y
Homo sapiens HCT-15 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens HeLa Activity nan None 10.1021/np200673b
Homo sapiens HOP-62 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens HOP-92 GI50 19952.62 nM 10.1021/np0503597
Homo sapiens Hs-578T GI50 100000.0 nM 10.1021/np0503597
Homo sapiens HT-29 GI50 50118.72 nM 10.1021/np0503597
Homo sapiens HT-29 IC50 0.7 ug.mL-1 10.1021/np200673b
Homo sapiens IGROV-1 GI50 31622.78 nM 10.1021/np0503597
Homo sapiens K562 GI50 794.33 nM 10.1021/np0503597
Homo sapiens KM12 GI50 63095.73 nM 10.1021/np0503597
Homo sapiens KM-20L2 GI50 50118.72 nM 10.1021/np0503597
Homo sapiens LOX IMVI GI50 39810.72 nM 10.1021/np0503597
Homo sapiens M14 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens M19-MEL GI50 25118.86 nM 10.1021/np0503597
Homo sapiens Malme-3M GI50 100000.0 nM 10.1021/np0503597
Homo sapiens MCF7 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens MDA-MB-231 Activity nan None 10.1016/j.bmc.2010.06.072
Homo sapiens MDA-MB-435 GI50 50118.72 nM 10.1021/np0503597
Homo sapiens MDA-MB-435 IC50 1.0 ug.mL-1 10.1021/np200673b
Homo sapiens MDA-N GI50 50118.72 nM 10.1021/np0503597
Homo sapiens MOLT-4 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens NCI/ADR-RES GI50 79432.82 nM 10.1021/np0503597
Homo sapiens NCI-H226 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens NCI-H23 GI50 251.19 nM 10.1021/np0503597
Homo sapiens NCI-H322M GI50 15848.93 nM 10.1021/np0503597
Homo sapiens NCI-H460 GI50 31622.78 nM 10.1021/np0503597
Homo sapiens NCI-H522 GI50 19952.62 nM 10.1021/np0503597
Homo sapiens PC-3 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens RXF 393 GI50 63095.73 nM 10.1021/np0503597
Homo sapiens SF-268 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens SF-295 GI50 1258.93 nM 10.1021/np0503597
Homo sapiens SF-539 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens SK-MEL-2 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens SK-MEL-28 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens SK-MEL-5 GI50 1258.93 nM 10.1021/np0503597
Homo sapiens SK-OV-3 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens SN12C GI50 100000.0 nM 10.1021/np0503597
Homo sapiens SNB-19 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens SNB-75 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens SR GI50 501.19 nM 10.1021/np0503597
Homo sapiens SW-620 GI50 25118.86 nM 10.1021/np0503597
Homo sapiens T47D Activity 55.0 % 10.1016/j.bmc.2010.06.072
Homo sapiens T47D Activity nan None 10.1016/j.bmc.2010.06.072
Homo sapiens T47D GI50 100000.0 nM 10.1021/np0503597
Homo sapiens T47D Inhibition nan % 10.1016/j.bmc.2010.06.072
Homo sapiens TK-10 GI50 100000.0 nM 10.1021/np0503597
Homo sapiens U-251 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens U-937 IC50 0.01 ug.mL-1 10.1021/np200673b
Homo sapiens UACC-257 GI50 1584.89 nM 10.1021/np0503597
Homo sapiens UACC-62 GI50 39810.72 nM 10.1021/np0503597
Homo sapiens UO-31 GI50 79432.82 nM 10.1021/np0503597
Homo sapiens XF498 GI50 50118.72 nM 10.1021/np0503597
Mus musculus L1210 Selectivity Index 3.0 None 10.1021/np0503597
Mus musculus Mus musculus MTD 3.0 mg kg-1 10.1021/np800817y
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 6.7 ug.mL-1 10.1021/np200673b
None ADMET Activity 85.0 % 10.1016/j.bmc.2010.06.072
None ADMET Activity nan None 10.1016/j.bmc.2010.06.072
None NON-PROTEIN TARGET GI50 10000.0 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 19952.62 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 25118.86 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 31622.78 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 63095.73 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 79432.82 nM 10.1021/np0503597
None NON-PROTEIN TARGET GI50 100000.0 nM 10.1021/np0503597
None NON-PROTEIN TARGET IC50 1.0 ug.mL-1 10.1021/np200673b
None Unchecked Inhibition nan % 10.1016/j.bmc.2010.06.072

Metabolism Information