Abaucin

Abaucin
臨床資料
商品名（英语：Drug nomenclature）	Abaucin
识别信息
	IUPAC命名法 1'2-[4-(三氟甲基)苯基]乙基1',2,2',3',5',6'-六氢-1H-螺[苯并[d][1,3]氧杂氮杂环己熳-4,4'-吡啶]-2-酮; ;
CAS号	300815-41-2
PubChem CID	10000456;
化学信息
化学式	C21H21F3N2O2
摩尔质量	390.41 g·mol−1
3D模型（JSmol（英语：JSmol））	交互式图像;
	SMILES C1CN(CCC12C3=CC=CC=C3NC(=O)O2)CCC4=CC=C(C=C4)C(F)(F)F;
	InChI InChI=1S/C21H21F3N2O2/c22-21(23,24)16-7-5-15(6-8-16)9-12-26-13-10-20(11-14-26)17-3-1-2-4-18(17)25-19(27)28-20/h1-8H,9-14H2,(H,25,27); Key:HIDWEYPGMLIQSN-UHFFFAOYSA-N;

Abaucin (RS-102895，MLJS-21001) 是一种有窄谱抗生素活性的化合物。^[1] 有证据表明它可以有效杀灭鲍曼不动杆菌。鲍曼不动杆菌是由世界卫生组织确认的三种超级细菌之一，对人类可构成“严重威胁”。非同寻常的是，Abaucin 的研发工作由人工智能辅助完成。^[2]^[3] Abaucin 之所以能够杀灭鲍曼不动杆菌，是因为其抑制了细菌脂蛋白的转运过程。此前有报道认为，Abaucin 是趋化因子受体 CCR2 的拮抗剂，但是，它的抗生素活性在早期的相关研究中并没有被发现。^[4]^[5]^[6]^[7]^[8]

参见

5-(5-硝基-2-噻唑硫基)-1,3,4-噻二唑-2-胺

参考文献

^ Liu G, Catacutan DB, Rathod K. et al. Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii. Nat Chem Biol (2023). doi:10.1038/s41589-023-01349-8
^ New superbug-killing antibiotic discovered using AI. May 25, 2023 [2023-05-26]. （原始内容存档于2023-06-08） –通过www.bbc.co.uk.
^ Scientists use AI to find promising new antibiotic to fight evasive hospital superbug. [2023-05-26]. （原始内容存档于2023-06-01）.
^ Clark RD, Caroon JM, Kluge AF, Repke DB, Roszkowski AP, Strosberg AM, Baker S, Bitter SM, Okada MD. Synthesis and antihypertensive activity of 4'-substituted spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-ones. J Med Chem. 1983 May;26(5):657-61. doi:10.1021/jm00359a007 PMID 6842505
^ Mirzadegan T, Diehl F, Ebi B, Bhakta S, Polsky I, McCarley D, Mulkins M, Weatherhead GS, Lapierre JM, Dankwardt J, Morgans D Jr, Wilhelm R, Jarnagin K. Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within the helical bundle. J Biol Chem. 2000 Aug 18;275(33):25562-71. doi:10.1074/jbc.M000692200 PMID 10770925
^ Rehni AK, Singh N. Ammonium pyrrolidine dithiocarbamate and RS 102895 attenuate opioid withdrawal in vivo and in vitro. Psychopharmacology (Berl). 2012 Mar;220(2):427-38. doi:10.1007/s00213-011-2489-8 PMID 21931991
^ Yuan F, Yosef N, Lakshmana Reddy C, Huang A, Chiang SC, Tithi HR, Ubogu EE. CCR2 gene deletion and pharmacologic blockade ameliorate a severe murine experimental autoimmune neuritis model of Guillain-Barré syndrome. PLoS One. 2014 Mar 14;9(3):e90463. doi:10.1371/journal.pone.0090463 PMID 24632828
^ Alsheikh AJ, Dasinger JH, Abais-Battad JM, Fehrenbach DJ, Yang C, Cowley AW Jr, Mattson DL. CCL2 mediates early renal leukocyte infiltration during salt-sensitive hypertension. Am J Physiol Renal Physiol. 2020 Apr 1;318(4):F982-F993. doi:10.1152/ajprenal.00521.2019 PMID 32150444

[1] Liu G, Catacutan DB, Rathod K. et al. Deep learning-guided discovery of an antibiotic targeting Acinetobacter baumannii. Nat Chem Biol (2023). doi:10.1038/s41589-023-01349-8

[2] New superbug-killing antibiotic discovered using AI. May 25, 2023 [2023-05-26]. （原始内容存档于2023-06-08） –通过www.bbc.co.uk.

[3] Scientists use AI to find promising new antibiotic to fight evasive hospital superbug. [2023-05-26]. （原始内容存档于2023-06-01）.

[4] Clark RD, Caroon JM, Kluge AF, Repke DB, Roszkowski AP, Strosberg AM, Baker S, Bitter SM, Okada MD. Synthesis and antihypertensive activity of 4'-substituted spiro[4H-3,1-benzoxazine-4,4'-piperidin]-2(1H)-ones. J Med Chem. 1983 May;26(5):657-61. doi:10.1021/jm00359a007 PMID 6842505

[5] Mirzadegan T, Diehl F, Ebi B, Bhakta S, Polsky I, McCarley D, Mulkins M, Weatherhead GS, Lapierre JM, Dankwardt J, Morgans D Jr, Wilhelm R, Jarnagin K. Identification of the binding site for a novel class of CCR2b chemokine receptor antagonists: binding to a common chemokine receptor motif within the helical bundle. J Biol Chem. 2000 Aug 18;275(33):25562-71. doi:10.1074/jbc.M000692200 PMID 10770925

[6] Rehni AK, Singh N. Ammonium pyrrolidine dithiocarbamate and RS 102895 attenuate opioid withdrawal in vivo and in vitro. Psychopharmacology (Berl). 2012 Mar;220(2):427-38. doi:10.1007/s00213-011-2489-8 PMID 21931991

[7] Yuan F, Yosef N, Lakshmana Reddy C, Huang A, Chiang SC, Tithi HR, Ubogu EE. CCR2 gene deletion and pharmacologic blockade ameliorate a severe murine experimental autoimmune neuritis model of Guillain-Barré syndrome. PLoS One. 2014 Mar 14;9(3):e90463. doi:10.1371/journal.pone.0090463 PMID 24632828

[8] Alsheikh AJ, Dasinger JH, Abais-Battad JM, Fehrenbach DJ, Yang C, Cowley AW Jr, Mattson DL. CCL2 mediates early renal leukocyte infiltration during salt-sensitive hypertension. Am J Physiol Renal Physiol. 2020 Apr 1;318(4):F982-F993. doi:10.1152/ajprenal.00521.2019 PMID 32150444

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