TRIMETHOPRIM OXALIC ACID SALT DIHYDRATE

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Search structure


Molecule Category	Free-form
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PEXOLKNAMIZUMU-UHFFFAOYSA-N
Smiles	O.O.COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.OC(=O)C(=O)O
InChI	InChI=1S/C14H18N4O3.C2H2O4.2H2O/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;3-1(4)2(5)6;;/h5-7H,4H2,1-3H3,(H4,15,16,17,18);(H,3,4)(H,5,6);2*1H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H24N4O9
Molecular Weight	416.38
AlogP	1.54
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	105.51
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Candida parapsilosis NRRL Y-12969 after 24 to 48 hr by CLSI broth microdilution method	Candida parapsilosis	3.13 ug.mL-1
Antifungal activity against Candida zeylanoides NRRL Y-1774 after 24 to 48 hr by CLSI broth microdilution method	Candida zeylanoides	50.0 ug.mL-1
Antifungal activity against Pichia kudriavzevii NRRL Y-7179 after 24 to 48 hr by CLSI broth microdilution method	Pichia kudriavzevii	12.5 ug.mL-1
Antifungal activity against Candida tropicalis NRRL Y-12968 after 24 to 48 hr by CLSI broth microdilution method	Candida tropicalis	12.5 ug.mL-1
Antifungal activity against Cyberlindnera jadinii NRRL Y-900 after 24 to 48 hr by CLSI broth microdilution method	Cyberlindnera jadinii	25.0 ug.mL-1
Antifungal activity against Candida glabrata clinical isolate after 24 to 48 hr by CLSI broth microdilution method	Candida glabrata	25.0 ug.mL-1
Antifungal activity against Candida glabrata ATCC 36583 after 24 to 48 hr by CLSI broth microdilution method	Candida glabrata	50.0 ug.mL-1
Antifungal activity against Candida albicans clinical isolate after 24 to 48 hr by CLSI broth microdilution method	Candida albicans	25.0 ug.mL-1
Antifungal activity against Candida albicans NRRL Y-27077 after 24 to 48 hr by CLSI broth microdilution method	Candida albicans	50.0 ug.mL-1
Antibacterial activity against Enterococcus faecalis ATCC 29212 after 24 to 48 hr by CLSI broth microdilution method	Enterococcus faecalis ATCC 29212	50.0 ug.mL-1
Antibacterial activity against Staphylococcus aureus ATCC 25923 after 24 to 48 hr by CLSI broth microdilution method	Staphylococcus aureus	100.0 ug.mL-1
Antibacterial activity against Klebsiella pneumoniae ATCC 700603 after 24 to 48 hr by CLSI broth microdilution method	Klebsiella pneumoniae	50.0 ug.mL-1
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhimurium NRRL B-4420 after 24 to 48 hr by CLSI broth microdilution method	Salmonella enterica subsp. enterica serovar Typhimurium	50.0 ug.mL-1
Antibacterial activity against Proteus vulgaris NRLL B-123 after 24 to 48 hr by CLSI broth microdilution method	Proteus vulgaris	50.0 ug.mL-1
Antibacterial activity against Pseudomonas aeruginosa ATCC 27853 after 24 to 48 hr by CLSI broth microdilution method	Pseudomonas aeruginosa	50.0 ug.mL-1
Antibacterial activity against Escherichia coli ATCC 35218 after 24 to 48 hr by CLSI broth microdilution method	Escherichia coli	50.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2237501
PubChem	76329875

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).