Name: Thiocoraline
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214320970
Cas No:173046-02-1
常用名:Thiocoraline
IUPAC:3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
IUPAC:3-hydroxy-N-[(1R,7S,11S,14R,20S,24S)-20-(3-hydroxyquinoline-2-amido)-2,12,15,25-tetramethyl-11,24-bis[(methylsulfanyl)methyl]-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
InChI key:UPGGKUQISSWRJJ-ZRBWWFCKSA-N

分子式:C48H56N10O12S6
分子量:1157.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]([H])(N(C)C(=O)CNC(=O)[C@@H](CSC(=O)[C@H](CSC)N(C)C1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@@H](CSC)C(=O)SC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C
SMILES:[H][C@]12CSSC[C@]([H])(N(C)C(=O)CNC(=O)[C@@H](CSC(=O)[C@H](CSC)N(C)C1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@@H](CSC)C(=O)SC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)NCC(=O)N2C

Thiocoraline is a depsipeptide and DNAbis-intercalator originally isolated fromMicromonosporawith antibacterial and anticancer activities.1,2It is active against the Gram-positive bacteriaS. aureus,B. subtilis, andM. luteus(MICs = 0.05, 0.05, and 0.03 μg/ml, respectively) but not Gram-negativeE. coli,K. pneumoniae, orP. aeruginosa(MICs = >100 μg/ml for all).1Thiocoraline inhibits RNA and DNA polymerase and thymidylate synthase (IC50s = 6, 6, and 15 μg/ml, respectively), as well as RNA and DNA synthesisin vitro(IC50s = 0.008 and 0.4 μg/ml, respectively). It is cytotoxic to P388, A549, HT-29, and MEL-28 cancer cells (IC50s = 0.002, 0.002, 0.01, and 0.002 μg/ml, respectively).

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