Payload Information

General Information of This Payload
Payload ID
PAY0PQRCP
Name
Angiopep-2 TFA
Synonyms
Angiopep-2 TFA; SCHEMBL22807671; 906480-05-5
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Target(s) .
 Target Info 
Formula
C104H149N29O31
Isosmiles
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)O)N)O
PubChem CID
134687501
InChI
InChI=1S/C104H149N29O31/c1-55(135)85(109)100(161)131-73(46-59-22-10-5-11-23-59)96(157)127-72(45-58-20-8-4-9-21-58)95(156)126-70(47-60-28-32-62(137)33-29-60)88(149)117-51-80(141)116-52-81(142)120-77(54-134)99(160)121-64(26-16-42-114-103(110)111)87(148)118-53-82(143)119-65(24-12-14-40-105)89(150)122-67(27-17-43-115-104(112)113)90(151)129-74(49-78(107)139)98(159)130-75(50-79(108)140)97(158)128-71(44-57-18-6-3-7-19-57)94(155)123-66(25-13-15-41-106)93(154)133-86(56(2)136)101(162)125-69(37-39-84(146)147)91(152)124-68(36-38-83(144)145)92(153)132-76(102(163)164)48-61-30-34-63(138)35-31-61/h3-11,18-23,28-35,55-56,64-77,85-86,134-138H,12-17,24-27,36-54,105-106,109H2,1-2H3,(H2,107,139)(H2,108,140)(H,116,141)(H,117,149)(H,118,148)(H,119,143)(H,120,142)(H,121,160)(H,122,150)(H,123,155)(H,124,152)(H,125,162)(H,126,156)(H,127,157)(H,128,158)(H,129,151)(H,130,159)(H,131,161)(H,132,153)(H,133,154)(H,144,145)(H,146,147)(H,163,164)(H4,110,111,114)(H4,112,113,115)/t55-,56-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,85+,86+/m1/s1
InChIKey
RCVVJXYDPKEONQ-JVFWYHQTSA-N
IUPAC Name
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
Pharmaceutical Properties
Molecule Weight
2301.5
Polar area
1020
Complexity
4960
xlogp Value
-14.5
Heavy Count
164
Rot Bonds
78
Hbond acc
36
Hbond Donor
37
Each Antibody-drug Conjugate Related to This Payload
Full Information of The Activity Data of The ADC(s) Related to This Payload
Homo-Ang2-Cys5.5 conjugate DAR 4 [Investigative]
 ADC Info 
Revealed Based on the Cell Line Data
Click To Hide/Show 3 Activity Data Related to This Level
Experiment 1 Reporting the Activity Date of This ADC [1]
Efficacy Data Half Maximal Inhibitory Concentration (IC50)
77.20 nM
Positive EGFR vIII expression (EGFR vIII+++/++)
Method Description
ADC cell viability assay in U87EGFR-Luc (EGFRvIII+ ) and HEK293 (EGFRvIII - ) cells.
In Vitro Model Glioblastoma U87EGFR-Luc cells CVCL_0022
Experiment 2 Reporting the Activity Date of This ADC [1]
Efficacy Data Half Maximal Inhibitory Concentration (IC50) > 100.00 nM Negative EGFR vIII expression (EGFR vIII-)
Method Description
ADC cell viability assay in U87EGFR-Luc (EGFRvIII+ ) and HEK293 (EGFRvIII - ) cells.
In Vitro Model Glioblastoma U87EGFR-Luc cells CVCL_0022
Experiment 3 Reporting the Activity Date of This ADC [1]
Efficacy Data Half Maximal Inhibitory Concentration (IC50)
80.80%
Positive EGFR vIII expression (EGFR vIII+++/++)
Method Description
ADC cell viability assay in U87EGFR-Luc (EGFRvIII+ ) and HEK293 (EGFRvIII - ) cells.
In Vitro Model Glioblastoma U87EGFR-Luc cells CVCL_0022
References
Ref 1 Homogeneous antibody-angiopep 2 conjugates for effective brain targeting. RSC Adv. 2022 Jan 26;12(6):3359-3364.

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