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)	-1.37	-3.38	-10.68	8	8	0	159	229.631	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.37	-3.35	-39.89	7	8	-1	157	228.623	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.22e+00 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
MP	>240°	Oakwood Chemical
UniProt Database Links	ADA2A_PIG; AOC1_HUMAN; AOC1_MOUSE; AOC1_PIG; AOC1_RAT; AOCX_BOVIN; AOCY_BOVIN; DEG1_CAEEL; DEGZ_CAEEL; DEL1_CAEEL; FANA_HELAS; GLIC_GLOVI; LODA_MARM1; MEC10_CAEBR; MEC10_CAEEL; MEC4_CAEBR; MEC4_CAEEL; MEC6_CAEEL; NACH_DROAN; NACH_DROME; NACH_DROVI; NHAA_V	ChEBI
mechanism	Amiloride exerts its potassium sparing effect through the inhibition of sodium reabsorption at the distal convoluted tubule, cortical collecting tubule and collecting duct	IBScreen Bioactives
mechanism	Amiloride is not an aldosterone antagonist and its effects are seen even in the absence of aldosterone.	IBScreen Bioactives
Indications	cystic fibrosis	KeyOrganics Bioactives
Patent Database Links	EP0795327; EP1106210; EP1634607; EP1695716; EP1717226; EP1731140; EP1767534; EP1839648; EP1844774; EP1862181; EP1908834; EP1941883; EP1967192; GB2264710; US2002115655; US2004147575; US2005009870; US2005014786; US2005043325; US2005080087; US2005187267; US2	ChEBI
Patent Database Links	EP1553091; US2005059655; US2006189603; US2007037821; US2007238740; US2008275093; US2008287407; US2008293678; US2008293702; WO2005018561; WO2005023183; WO2005030135; WO2005060603; WO2006055542; WO2006078995; WO2006091716; WO2006093864; WO2006099058; WO2006	ChEBI
Therapy	Epithelial Na+ channel blocker	SMDC Iconix
mechanism	Inhibitor of sodium reabsorption in the distal convoluted tubules and collecting ducts in the kidneys by binding to the amiloride-sensitive sodium channels.	IBScreen Bioactives
therap	Na+ channel inhibitor, diuretic	MicroSource Spectrum
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101735; 2 water; 1 hydrogen chloride	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
biological_use	Potassium-sparing diuretic	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101735; SALT: 2 water; 1 hydrogen chloride	NIH Clinical Collection via PubChem
Target	Sodium Channel,Calcium Channel	Selleck Chemicals
mechanism	this decreases the net negative potential of the tubular lumen and reduces both potassium and hydrogen secretion and their subsequent excretion.	IBScreen Bioactives
mechanism	This promotes the loss of sodium and water from the body, but without depleting potassium.	IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3280	0.51	Binding ≤ 10μM
ACCN3-1-E	Amiloride-sensitive Cation Channel 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.50	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCNNA-1-E	Amiloride-sensitive Sodium Channel Alpha-subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	776	0.57	Binding ≤ 10μM
UROK-4-E	Urokinase-type Plasminogen Activator (cluster #4 Of 4), Eukaryotic	Eukaryotes	7000	0.48	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SCNNA_HUMAN	P37088	Amiloride-sensitive Sodium Channel Alpha-subunit, Human	776	0.57	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3280	0.51	Binding ≤ 10μM
ACCN3_HUMAN	Q9UHC3	Amiloride-sensitive Cation Channel 3, Human	4400	0.50	Binding ≤ 10μM
SCNNA_HUMAN	P37088	Amiloride-sensitive Sodium Channel Alpha-subunit, Human	776	0.57	Binding ≤ 10μM
AOC3_RAT	O08590	Amine Oxidase, Copper Containing, Rat	10000	0.47	Binding ≤ 10μM
UROK_HUMAN	P00749	Urokinase-type Plasminogen Activator, Human	2511.88643	0.52	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	7943.28235	0.48	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Stimuli-sensing channels	Xenopus tropicalis Taeniopygia guttata Bos taurus Danio rerio Mus musculus Gallus gallus Caenorhabditis elegans Rattus norvegicus Canis familiaris Sus scrofa Homo sapiens

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenosine P1 receptors	Homo sapiens (AA2AR_HUMAN)
Dissolution of Fibrin Clot	Homo sapiens (UROK_HUMAN)
G alpha (s) signalling events	Homo sapiens (AA2AR_HUMAN)
NGF-independant TRKA activation	Homo sapiens (AA2AR_HUMAN)
Stimuli-sensing channels	Homo sapiens (SCNNA_HUMAN)

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

Synonyms (160)
Vendors (39)
Annotations (33)
Representations (2)
Notes (20)
Targets (7)
Clustered (6)
Reactome (5)
Rings (0)
Analogs (3)