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)
 Target Info 
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
2276
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]
 ADC Info 
Revealed Based on the Cell Line Data
Click To Hide/Show 4 Activity Data Related to This Level
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]
 ADC Info 
Revealed Based on the Cell Line Data
Click To Hide/Show 1 Activity Data Related to This Level
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]
 ADC Info 
Revealed Based on the Cell Line Data
Click To Hide/Show 1 Activity Data Related to This Level
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]
 ADC Info 
Revealed Based on the Cell Line Data
Click To Hide/Show 2 Activity Data Related to This Level
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
Ref 1 Amatoxin-armed therapeutic cell surface binding components designed for tumour therapy.