Name: Deruxtecan analog 2 monoTFA
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HIT ID:HIT218833007
Cas No:
Common Name:Deruxtecan analog 2 monoTFA
IUPAC:2-amino-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]carbamoyl}methoxy)methyl]acetamide; trifluoroacetic acid
IUPAC:2-amino-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]carbamoyl}methoxy)methyl]acetamide; trifluoroacetic acid
InChIKey:DXZHUKXYWJZGIG-XUEJMOKYSA-N

Molecular Formula:C31H31F4N5O9
Molecular Weight:693.609
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)COCNC(=O)CN)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)COCNC(=O)CN)c(c3Cn1c2=O)c45

Deruxtecan analog 2 (monoTFA), a homolog of Deruxtecan, consists of the antibody-drug conjugate (ADC) toxin derivative DX-8951 (Dxd) connected through an ADC linker [1].

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