Payload Information
General Information of This Payload
| Payload ID | PAY0XFJJT |
|||||
|---|---|---|---|---|---|---|
| Name | Beta-amanitin |
|||||
| Synonyms |
BETA-AMANITIN; 21150-22-1; beta-Amanitine; beta.-Amanitin; 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid; beta-Amatoxin; HSDB 3459; 1-L-Aspartic acid alpha-amanitin; alpha-Amanitin, 1-l-aspartic acid-; EINECS 244-244-8; beta -Amanitin; BRN 1071139; SCHEMBL3505949; CHEMBL1978871; IEQCUEXVAPAFMQ-UHFFFAOYSA-N; 9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-2,14-dihydroxy-21-(2,3-dihydroxy-1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide; NSC627727; NSC-627727; LS-80950; NCI60_008881; J-013881; beta-Amanitin from Amanita phalloides, ~90% (HPLC)
Click to Show/Hide
|
|||||
| Target(s) | DNA-directed RNA polymerase II subunit RPB2 (POLR2B); DNA-directed RNA polymerase III subunit RPC7 (POLR3G) | |||||
| Structure |
|
|||||
| Formula | C39H53N9O15S |
|||||
| Isosmiles | CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O |
|||||
| PubChem CID | ||||||
| InChI |
InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)
|
|||||
| InChIKey |
IEQCUEXVAPAFMQ-UHFFFAOYSA-N
|
|||||
| IUPAC Name |
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
|
|||||
| Pharmaceutical Properties | Molecule Weight |
920 |
Polar area |
394 |
||
Complexity |
1840 |
xlogp Value |
-3.8 |
|||
Heavy Count |
64 |
Rot Bonds |
7 |
|||
Hbond acc |
16 |
Hbond Donor |
13 |
|||
Each Antibody-drug Conjugate Related to This Payload
Full Information of The Activity Data of The ADC(s) Related to This Payload
huHEA125-amanitin3 [Investigative]
Revealed Based on the Cell Line Data
| Experiment 1 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
1-40 pM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Colon adenocarcinoma | COLO 205 cells | CVCL_0218 | ||
| Experiment 2 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
2.00 pM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Invasive breast carcinoma | MCF-7 cells | CVCL_0031 | ||
| Experiment 3 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
0.01-0.3 nM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Pancreatic ductal adenocarcinoma | Capan-1 cells | CVCL_0237 | ||
| Experiment 4 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
0.01-0.6 nM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Cholangiocarcinoma | OZ cells | CVCL_3118 | ||
huHEA125-amanitin1 [Investigative]
Revealed Based on the Cell Line Data
| Experiment 1 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
5.00 pM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Invasive breast carcinoma | MCF-7 cells | CVCL_0031 | ||
huHEA125-amanitin4 [Investigative]
Revealed Based on the Cell Line Data
| Experiment 1 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) |
5.00 pM
|
Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Invasive breast carcinoma | MCF-7 cells | CVCL_0031 | ||
Omalizumab-amanitin 1 [Investigative]
Revealed Based on the Cell Line Data
| Experiment 1 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) | > 100.00 nM | Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Invasive breast carcinoma | MCF-7 cells | CVCL_0031 | ||
| Experiment 2 Reporting the Activity Date of This ADC | [1] | ||||
| Efficacy Data | Half Maximal Inhibitory Concentration (IC50) | > 100.00 nM | Positive EPCAM expression (EPCAM+++/++) | ||
| Method Description |
Cells were added in 50 ul at a density of 50,000 per ml in the experiments with ADCs and at a density of 20,000 per ml in the experiments with huHEA125-Amanitin3. Plates were incubated in a humidified atmosphere at 37°C and 5% CO2 for 72 or 96 h. At 20 h before the end of the assay, 1 uCi of H-thymidine was added.
|
||||
| In Vitro Model | Pancreatic ductal adenocarcinoma | Capan-1 cells | CVCL_0237 | ||
References
If you find any error in data or bug in web service, please kindly report it to Dr. Shen et al.