Name: Clezutoclax
Rating: 5 (10 reviews)

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HIT ID:HIT218851010
Cas No:1949843-71-3
常用名:Clezutoclax
IUPAC:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-3-[1-({3-[2-({[(2-{2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl}-4-[(2S)-2-[(2S)-2-{2-[(3S,5S)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-oxo-5-[(2-sulfoethoxy)methyl]pyrrolidin-1-yl]acetamido}-3-methylbutanamido]propanamido]phenyl)methoxy]carbonyl}[(3S)-3,4-dihydroxybutyl]amino)ethoxy]-5,7-dimethyladamantan-1-yl}methyl)-5-methyl-1H-pyrazol-4-yl]pyridine-2-carboxylic acid
IUPAC:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-3-[1-({3-[2-({[(2-{2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl}-4-[(2S)-2-[(2S)-2-{2-[(3S,5S)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-oxo-5-[(2-sulfoethoxy)methyl]pyrrolidin-1-yl]acetamido}-3-methylbutanamido]propanamido]phenyl)methoxy]carbonyl}[(3S)-3,4-dihydroxybutyl]amino)ethoxy]-5,7-dimethyladamantan-1-yl}methyl)-5-methyl-1H-pyrazol-4-yl]pyridine-2-carboxylic acid
InChI key:MWBJKBCPVKUTBZ-UTMRQAAQSA-N

分子式:C83H102N12O24S2
分子量:1715.91
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC(C)[C@H](NC(=O)CN1[C@H](COCCS(O)(=O)=O)C[C@H](N2C(=O)C=CC2=O)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5ncc(c5C)-c5ccc(nc5C(O)=O)N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)(C4)C2)C3)CC[C@H](O)CO)c(CC[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1
SMILES:CC(C)[C@H](NC(=O)CN1[C@H](COCCS(O)(=O)=O)C[C@H](N2C(=O)C=CC2=O)C1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5ncc(c5C)-c5ccc(nc5C(O)=O)N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)(C4)C2)C3)CC[C@H](O)CO)c(CC[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1

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