Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.00	4.4	-13.71	4	7	0	106	290.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	4.89	-42.71	5	7	1	107	291.331	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
biological_use	Antibacterial agent; Antiseptic	ZereneX Building Blocks
Molecular_Solubility	2.971	Bitter DB
M.P	199-203 °C	Indofine
ALOGPS_SOLUBILITY	2.83e-01 g/l	DrugBank-experimental
MP	202	TCI
ALOGPS_SOLUBILITY	6.15e-01 g/l	DrugBank-approved
biological_use	Active against common urinary-tract pathogens except for Pseudomonas aeruginosa	IBScreen Bioactives
biological_use	Active against Haemophilus-influenzae.	IBScreen Bioactives
therap	antibacterial	MicroSource Spectrum
biological_use	Antibacterial agent	IBScreen Bioactives IBScreen Bioactives
Indications	antibiotic	KeyOrganics Bioactives
Target	Antifection	Selleck Chemicals
biological_use	Antiseptic	IBScreen Bioactives
mechanism	Bacterial biosynthesis of nucleic acids and proteins is blocked by interference with normal bacterial metabolism of folinate	IBScreen Bioactives
mechanism	Binding to bacterial enzyme is stronger than to the corresponding mammalian enzyme	IBScreen Bioactives
mechanism	Blocks production of tetrahydrofolate from dihydrofolate	IBScreen Bioactives
SOLUBILITY	DMSO: soluble	Indofine
UniProt Database Links	DYR10_ECOLX; DYR1_ECOLX; DYR21_ECOLX; DYR22_ECOLX; DYR23_ECOLX; DYR3_SALTM; DYR5_ECOLX; DYR8_ECOLX; DYR8_SHISO; DYR9_ECOLX; DYRA_STAAU; DYR_ECOLI; DYR_HAEIN; DYR_HELVI; DYR_NEIGO; DYR_STAAU; DYR_STAEP; DYR_STAHA; DYR_STRPN; GSHB_ECOLI; MDTK_ECOLI	ChEBI
Patent Database Links	EP1537858; EP1538164; EP1712220; EP1717247; EP1839648; EP1884520; EP1894559; GB2075833; US2003105066; US2005070552; US2006222684; US2006235023; US2007190067; US2007196519; US2007202077; US2007203079; US2007207222; US2007224243; US2007231406; US2007249545	ChEBI
mechanism	Folate antagonist	IBScreen Bioactives IBScreen Bioactives
biological_use	Inhibits dihydrofolate reductase from bacterial sources and from malaria parasites	IBScreen Bioactives
Warnings	IRRITANT	Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : T-6110	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
Therapy	Potent inhibitor of bacterial and protozoal dihydrofolate reductase	SMDC Pharmakon
mechanism	Reversible dihydrofolate-reductase-inhibitor	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: T-6110	NIH Clinical Collection via PubChem
Notes	This antibiotic is a dihydrofolate reductase inhibitor. It inhibits the conversion of bacterial dihydrofolic acid to tetrahydrofolic acid which is necessary for the synthesisof amino acids, etc. and ; ultimately DNA synthesis.	Apollo Scientific Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRTS-1-E	Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8000	0.34	Binding ≤ 10μM
DYR-1-E	Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.42	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3620	0.36	Binding ≤ 10μM
B0BL08-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	10	0.53	Binding ≤ 10μM
DYR-1-B	Dihydrofolate Reductase (cluster #1 Of 4), Bacterial	Bacteria	2700	0.37	Binding ≤ 10μM
DYR1-1-B	Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial	Bacteria	20	0.51	Binding ≤ 10μM
O30463-1-B	Dihydrofolate Reductase (cluster #1 Of 1), Bacterial	Bacteria	300	0.43	Binding ≤ 10μM
DYR-1-F	Dihydrofolate Reductase (cluster #1 Of 1), Fungal	Fungi	152	0.45	Binding ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z50362-1-O	Lactobacillus Casei (cluster #1 Of 1), Other	Other	103	0.47	Functional ≤ 10μM
Z50424-1-O	Cryptosporidium Parvum (cluster #1 Of 2), Other	Other	4000	0.36	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	9309	0.34	Functional ≤ 10μM
Z50472-1-O	Toxoplasma Gondii (cluster #1 Of 4), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DYR_LACCA	P00381	Dihydrofolate Reductase, Lacca	620	0.41	Binding ≤ 1μM
DYR_MOUSE	P00375	Dihydrofolate Reductase, Mouse	500	0.42	Binding ≤ 1μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	1	0.60	Binding ≤ 1μM
O30463_MYCAV	O30463	Dihydrofolate Reductase, Mycav	190	0.45	Binding ≤ 1μM
B0BL08_ECOLX	B0BL08	Dihydrofolate Reductase, Ecolx	10	0.53	Binding ≤ 1μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	152	0.45	Binding ≤ 1μM
DRTS_PLAFK	P13922	Dihydrofolate Reductase, Plafk	10	0.53	Binding ≤ 1μM
DYR_ECOLI	P0ABQ4	Dihydrofolate Reductase, Ecoli	1.3	0.59	Binding ≤ 1μM
DYR_STAAU	P0A017	Dihydrofolate Reductase, Staau	1.24	0.59	Binding ≤ 1μM
DYR1_ECOLX	P00382	Dihydrofolate Reductase Type 1, Ecolx	10	0.53	Binding ≤ 1μM
DYR_STAAU	P0A017	Dihydrofolate Reductase, Staau	1.24	0.59	Binding ≤ 10μM
DYR_LACCA	P00381	Dihydrofolate Reductase, Lacca	620	0.41	Binding ≤ 10μM
DYR_MOUSE	P00375	Dihydrofolate Reductase, Mouse	500	0.42	Binding ≤ 10μM
DYR_HUMAN	P00374	Dihydrofolate Reductase, Human	1	0.60	Binding ≤ 10μM
O30463_MYCAV	O30463	Dihydrofolate Reductase, Mycav	190	0.45	Binding ≤ 10μM
B0BL08_ECOLX	B0BL08	Dihydrofolate Reductase, Ecolx	10	0.53	Binding ≤ 10μM
DRTS_TOXGO	Q07422	Dihydrofolate Reductase, Toxgo	2700	0.37	Binding ≤ 10μM
DYR_PNECA	P16184	Dihydrofolate Reductase, Pneca	152	0.45	Binding ≤ 10μM
DRTS_PLAFK	P13922	Dihydrofolate Reductase, Plafk	10	0.53	Binding ≤ 10μM
DYR_ECOLI	P0ABQ4	Dihydrofolate Reductase, Ecoli	1.3	0.59	Binding ≤ 10μM
DYR1_ECOLX	P00382	Dihydrofolate Reductase Type 1, Ecolx	10	0.53	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	3620	0.36	Binding ≤ 10μM
Z50424	Z50424	Cryptosporidium Parvum	4000	0.36	Functional ≤ 10μM
Z50362	Z50362	Lactobacillus Casei	103	0.47	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1096	0.40	Functional ≤ 10μM
Z50339	Z50339	Pneumocystis Carinii	0.1	0.67	Functional ≤ 10μM
Z50472	Z50472	Toxoplasma Gondii	0.1	0.67	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
E2F mediated regulation of DNA replication	Homo sapiens (DYR_HUMAN) Mus musculus (DYR_MOUSE)
G1/S-Specific Transcription	Homo sapiens (DYR_HUMAN) Mus musculus (DYR_MOUSE)
Metabolism of folate and pterines	Homo sapiens (DYR_HUMAN) Mus musculus (DYR_MOUSE)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation	Mus musculus (DYR_MOUSE) Homo sapiens (DYR_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

13760474

Synonyms (349)
Vendors (51)
Annotations (30)
Representations (2)
Notes (28)
Targets (27)
Clustered (13)
Reactome (5)
Rings (0)
Analogs (1)