Name: D13-9001
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212666992
Cas No:957471-96-4
常用名:D13-9001
IUPAC:2-({2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(1E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}dimethylazaniumyl)acetate
IUPAC:2-({2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(1E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}dimethylazaniumyl)acetate
InChI key:RVJNIKFVEAWLQC-HXUWFJFHSA-N

分子式:C31H39N11O6S
分子量:693.78
氢键供体数 (HBD):3
氢键受体数 (HBA):11
LogP:-2.050873
SMILES:CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](C2)OC(=O)NCC[N+](C)(C)CC([O-])=O)c(\C=C\c2nnn[nH]2)c3=O)n1
SMILES:CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](C2)OC(=O)NCC[N+](C)(C)CC([O-])=O)c(\C=C\c2nnn[nH]2)c3=O)n1

The KD values of D13-9001 in Escherichia coli and Pseudomonas aeruginosa were 1.15μM and 3.57μM, respectively. D13-9001 has antibiotic activity. It is an effective AcrB (AcrAB-TolC efflux pump subunit) and MexB (MexAB-OprM efflux pump subunit) inhibitor.

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