Name: APL-1081
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT219137002
Cas No:2921735-80-8
常用名:APL-1081
别名:Mal-Exo-EVC-MMAE
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}({[(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](methyl)carbamoyl}oxy)methyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-acetamidobutanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-({[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}({[(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](methyl)carbamoyl}oxy)methyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-acetamidobutanoic acid
InChI key:BXMVPPXZJHEPCY-OJDJHWLJSA-N

分子式:C75H115N13O19
分子量:1502.817
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)OC(C(=O)NCCCCCN1C(=O)C=CC1=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(C)=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:[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)OC(C(=O)NCCCCCN1C(=O)C=CC1=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1

APL-1081 (Mal-Exo-EVC-MMAE) 屬於抗体偶联活性分子ADC中的一个组成部分。此化合物由ADC linker(peptide Mal-Exo-EEVC) 与强效的微管蛋白聚合抑制剂MMAE通过偶联生成。

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