PENTAMIDINE

Search structure
Synonyms:
Status: Approved (1984)
Entry Type: Small molecule
Molecule Category: Parent
UNII: 673LC5J4LQ

Structure
InChI Key XDRYMKDFEDOLFX-UHFFFAOYSA-N
Smile N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChI
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N4O2
Molecular Weight 340.43
AlogP 2.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 118.2
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- 10000-24800 - - -
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase
- 300-53600 - - -
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- - - - 28
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- 3600-8400 - 1160 -
Enzyme Transferase
- - - 2000 -
Enzyme
- 10000-24800 - 1160 28
Epigenetic regulator Writer Protein methyltransferase Protein arginine methyltransferase
- 81000 - - -
Ion channel Ligand-gated ion channel Acid-sensing ion channel
- - - - 39-92
Ion channel Ligand-gated ion channel Ionotropic glutamate receptor NMDA receptor
- 1310-3060 - - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- 10000-18800 - - -
Other cytosolic protein
- - 44000-50000 - 14
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 1200 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 410-2700 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Infections 3 D007239 ClinicalTrials
Diabetes Mellitus, Type 1 2 D003922 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Leishmaniasis 2 D007896 ClinicalTrials
Lymphoma, AIDS-Related 2 D016483 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Trypanosomiasis 2 D014352 ClinicalTrials
Carcinoma, Hepatocellular 1 D006528 ClinicalTrials
Kidney Diseases 1 D007674 ClinicalTrials
Hodgkin Disease 1 D006689 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 100-33-4
ChEBI 45081
ChEMBL CHEMBL55
DrugBank DB00738
DrugCentral 2090
EPA CompTox DTXSID7023431
FDA SRS 673LC5J4LQ
Human Metabolome Database HMDB0014876
KEGG C07420
PDB PNT
PharmGKB PA450850
PubChem 4735
SureChEMBL SCHEMBL3329
ZINC ZINC000001530775
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