Name: Val-Ala-PABC-Exatecan trifluoroacetate
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HIT ID:HIT218833005
Cas No:
Common Name:Val-Ala-PABC-Exatecan trifluoroacetate
Common Name:Val-Ala-PABC-Exatecan trifluoroacetate
IUPAC:trifluoroacetic acid; {4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
IUPAC:trifluoroacetic acid; {4-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]phenyl}methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
InChIKey:BEGBTWTZTSSNHK-TYUAWROFSA-N

Molecular Formula:C42H44F4N6O10
Molecular Weight:868.84
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc6)c(c3Cn1c2=O)c45
SMILES:OC(=O)C(F)(F)F.CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)OCc6ccc(NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)cc6)c(c3Cn1c2=O)c45

Val-Ala-PABC-Exatecan trifluoroacetate is a drug-linker conjugate for antibody-drug conjugates (ADC), comprising a cleavable Tesirine linker, Val-Ala-PABC, and the topoisomerase I inhibitor Exatecan. This compound facilitates the synthesis of ADC molecules, including Mal-PEGn-amide-va-Exatecan [1].

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