Name: OncoFAP-GlyPro-MMAE
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT220773486
Cas No:2688118-55-8
常用名:OncoFAP-GlyPro-MMAE
IUPAC:(3S)-3-[(2S)-6-amino-2-[(2S)-3-carboxy-2-(3-{[4-({2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl}carbamoyl)quinolin-8-yl]carbamoyl}propanamido)propanamido]hexanamido]-3-{[(1R)-1-carboxy-2-({1-[5-({2-[(2S)-2-({4-[({[(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)pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)pentyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)ethyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2S)-6-amino-2-[(2S)-3-carboxy-2-(3-{[4-({2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl}carbamoyl)quinolin-8-yl]carbamoyl}propanamido)propanamido]hexanamido]-3-{[(1R)-1-carboxy-2-({1-[5-({2-[(2S)-2-({4-[({[(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)pyrrolidin-1-yl]-2-oxoethyl}carbamoyl)pentyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)ethyl]carbamoyl}propanoic acid
InChI key:InChIKey=DJUFHQXOOKXZPQ-MRTGOODSSA-N

分子式:C102H141F2N19O27S
分子量:2135.41
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]2CCCN2C(=O)CNC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(=O)Nc3cccc4c(ccnc34)C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)C(O)=O)C2=O)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]2CCCN2C(=O)CNC(=O)CCCCCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(=O)Nc3cccc4c(ccnc34)C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)C(O)=O)C2=O)cc1)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1

OncoFAP-GlyPro-MMAE 是一种 FAP 小分子药物偶联物 (SMDC)，其 IC50 为 0.49 nM。由 FAP 配体 OncoFAP、微管蛋白 (Tubulin) 抑制剂 (MMAE) 和连接子组成，OncoFAP-GlyPro-MMAE 用于癌症研究，如肾癌。

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