Name: TGFβR-IN-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220912686
Cas No:
常用名:TGFβR-IN-1
IUPAC:17-{[(1S)-3-{[(1S)-3-[(2-{2-[({2-[2-({[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[4-({[({2-[4-(3-chloro-4-fluorophenyl)-5-{3-cyanoimidazo[1,2-b]pyridazin-6-yl}-1H-imidazol-1-yl]ethoxy}methyl)carbamoyl]oxy}methyl)phenyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)methoxy]ethoxy}ethyl)carbamoyl]-1-carboxypropyl]carbamoyl}-1-carboxypropyl]carbamoyl}heptadecanoic acid
IUPAC:17-{[(1S)-3-{[(1S)-3-[(2-{2-[({2-[2-({[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[4-({[({2-[4-(3-chloro-4-fluorophenyl)-5-{3-cyanoimidazo[1,2-b]pyridazin-6-yl}-1H-imidazol-1-yl]ethoxy}methyl)carbamoyl]oxy}methyl)phenyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)methoxy]ethoxy}ethyl)carbamoyl]-1-carboxypropyl]carbamoyl}-1-carboxypropyl]carbamoyl}heptadecanoic acid
InChI key:InChIKey=RRGOOOPOTXFKKZ-UNVBUFFDSA-N

分子式:C84H121ClFN17O23
分子量:1791.44
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)NCOCCn2cnc(c2-c2ccc3ncc(C#N)n3n2)-c2ccc(F)c(Cl)c2)cc1
SMILES:CC(C)C[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(COC(=O)NCOCCn2cnc(c2-c2ccc3ncc(C#N)n3n2)-c2ccc(F)c(Cl)c2)cc1

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