Name: mDPR-Val-Cit-PAB-MMAE TFA
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HIT ID:HIT218833010
Cas No:
Common Name:mDPR-Val-Cit-PAB-MMAE TFA
IUPAC:trifluoroacetic acid; {4-[(2S)-2-[(2S)-2-[(2S)-3-amino-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1S,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
IUPAC:trifluoroacetic acid; {4-[(2S)-2-[(2S)-2-[(2S)-3-amino-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1S,2R)-2-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]-N-methylcarbamate
InChIKey:RXLQUNBHYABLPJ-VECNQHPSSA-N

Molecular Formula:C67H101F3N12O17
Molecular Weight:1403.607
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:OC(=O)C(F)(F)F.[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CN)N2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)[C@@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
SMILES:OC(=O)C(F)(F)F.[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CN)N2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)[C@@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1

mDPR-Val-Cit-PAB-MMAE TFA is a drug-linker conjugate for antibody-drug conjugates (ADC), comprising the tubulin polymerization inhibitor MMAE coupled with an ADC-specific peptide linker (Val-Cit-PAB) [1].

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