Name: CCK2R Ligand-Linker Conjugates 1
Rating: 5 (10 reviews)

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HIT ID:HIT212667543
Cas No:1452145-13-9
常用名:CCK2R Ligand-Linker Conjugates 1
常用名:CCK2R Ligand-Linker Conjugates 1
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-4-(8-{[3-({[(3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}amino)phenyl]formamido}octanamido)butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-3-{[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}propyl]carbamoyl}-4-(8-{[3-({[(3R)-5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl]carbamoyl}amino)phenyl]formamido}octanamido)butanoic acid
InChI key:YORFONXNERNMCL-PLPZWYNCSA-N

分子式:C72H110N12O27S
分子量:1607.79
氢键供体数 (HBD):24
氢键受体数 (HBA):28
LogP:-5.811277
SMILES:CC(C)(C)C(=O)CN1c2ccccc2N(C[C@@H](NC(=O)Nc2cccc(c2)C(=O)NCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CS)C(O)=O)C1=O)C1CCCCC1
SMILES:CC(C)(C)C(=O)CN1c2ccccc2N(C[C@@H](NC(=O)Nc2cccc(c2)C(=O)NCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CS)C(O)=O)C1=O)C1CCCCC1

CCK2R Ligand-Linker Conjugate 1 is a hydrophilic peptide linker that conjugates to the cytotoxic antimicrotubule agents Desacetyl Vinblastine Hydrazide (DAVBH) and Tubulysin B Hydrazide (TubBH) as ligand-linker conjugates[1].

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