Abaucin

Abaucin
臨床資料
商品名（英語：Drug nomenclature）	Abaucin
識別資訊
	IUPAC命名法 1'2-[4-(三氟甲基)苯基]乙基1',2,2',3',5',6'-六氫-1H-螺[苯並[d][1,3]氧雜氮雜環己熳-4,4'-吡啶]-2-酮; ;
CAS號	300815-41-2
PubChem CID	10000456;
化學資訊
化學式	C21H21F3N2O2
摩爾質量	390.41 g·mol−1
3D模型（JSmol（英語：JSmol））	交互式圖像;
	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) 是一種有窄譜抗生素活性的化合物。^[1] 有證據表明它可以有效殺滅鮑曼不動桿菌。鮑曼不動桿菌是由世界衛生組織確認的三種超級細菌之一，對人類可構成「嚴重威脅」。非同尋常的是，Abaucin 的研發工作由人工智能輔助完成。^[2]^[3] Abaucin 之所以能夠殺滅鮑曼不動桿菌，是因為其抑制了細菌脂蛋白的轉運過程。此前有報道認為，Abaucin 是趨化因子受體 CCR2 的拮抗劑，但是，它的抗生素活性在早期的相關研究中並沒有被發現。^[4]^[5]^[6]^[7]^[8]

參見

5-(5-硝基-2-噻唑硫基)-1,3,4-噻二唑-2-胺

參考文獻

^ 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]. （原始內容存檔於2023-06-08） –透過www.bbc.co.uk.
^ Scientists use AI to find promising new antibiotic to fight evasive hospital superbug. [2023-05-26]. （原始內容存檔於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]. （原始內容存檔於2023-06-08） –透過www.bbc.co.uk.

[3] Scientists use AI to find promising new antibiotic to fight evasive hospital superbug. [2023-05-26]. （原始內容存檔於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

[1]

[2]

[3]

[4]

[5]

[6]

[7]

[8]