Name: Menin-MLL inhibitor 31
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218848468
Cas No:2863656-86-2
常用名:Menin-MLL inhibitor 31
IUPAC:(2S)-N-[(1S)-1-{[(6'S,11'S,14'S,19'aS)-6'-[(3R)-3-{[(1S)-4-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}pyrrolidine-1-carbonyl]-14'-[(3-fluorophenyl)methyl]-1',4',12',15'-tetraoxo-octadecahydrospiro[cyclobutane-1,3'-pyrrolo[1,2-d]1,4,7,10-tetraazacycloheptadecan]-11'-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamide
IUPAC:(2S)-N-[(1S)-1-{[(6'S,11'S,14'S,19'aS)-6'-[(3R)-3-{[(1S)-4-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}pyrrolidine-1-carbonyl]-14'-[(3-fluorophenyl)methyl]-1',4',12',15'-tetraoxo-octadecahydrospiro[cyclobutane-1,3'-pyrrolo[1,2-d]1,4,7,10-tetraazacycloheptadecan]-11'-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-5-carbamimidamido-2-[(2S)-2-acetamidopropanamido]pentanamide
InChI key:QHHOXGNGWIOSPN-DWBGUCGJSA-N

分子式:C77H119FN28O14
分子量:1679.979
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](CCCC[C@H](NC(=O)C1(CCC1)NC2=O)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(C)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@H](CCCC[C@H](NC(=O)C1(CCC1)NC2=O)C(=O)N1CC[C@H](C1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(C)=O

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