BAY 1135626 | CAS 1404071-37-9

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HIT ID:HIT218849219
Cas No:1404071-37-9
常用名:BAY 1135626
IUPAC:(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[(2S)-2-({4-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazido]-4-oxobutyl}(methyl)amino)-3-methylbutanamido]-N,3-dimethylbutanamide
IUPAC:(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-1-methoxy-2-methylethyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[(2S)-2-({4-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazido]-4-oxobutyl}(methyl)amino)-3-methylbutanamido]-N,3-dimethylbutanamide
InChI key:WKLHCCJTASJGSQ-LYBNSWTHSA-N

分子式:C55H86N10O11
分子量:1063.352
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)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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)CCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

BAY 1135626用于合成BAY 1129980，用于抗肿瘤研究。BAY 1129980是一种基于Auristatin的ADC试剂，具有抗C4.4A (LYPD3)作用，可用于非小细胞肺癌 (NSCLC) 的研究。

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