Name: LacNAc-VC-PAB-MMAE
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220772776
Cas No:2823367-88-8
常用名:LacNAc-VC-PAB-MMAE
IUPAC:{4-[(2S)-2-[(2S)-2-(2-{[(E)-{[(2R,3R,4S,5R,6S)-6-{[(3aR,5R,6S,7R,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methylidene}amino]oxy}acetamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,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:{4-[(2S)-2-[(2S)-2-(2-{[(E)-{[(2R,3R,4S,5R,6S)-6-{[(3aR,5R,6S,7R,7aR)-7-hydroxy-5-(hydroxymethyl)-2-methyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methylidene}amino]oxy}acetamido)-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methyl N-[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-1-[(2S)-2-[(1R,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
InChI key:InChIKey=LRBGHRSPTRDWPJ-SHYZUCNHSA-N

分子式:C74H116N12O23
分子量:1541.803
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[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)CO\N=C\[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@]4([H])OC(C)=N[C@]4([H])[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1
SMILES:[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)CO\N=C\[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@]4([H])OC(C)=N[C@]4([H])[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1

LacNAc-VC-PAB-MMAE 是 Antibody-Drug Conjugate (ADC) 的一部分，通过 WT Endo-S2 组装到 Trastuzumab 的 N-糖基化位点上。

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