PENTAMIDINE


Synonyms	GNF-Pf-3680 MB 800 FREE BASE MB 800 [AS ISETHIONATE] MB-800 MB-800 (AS ISETHIONATE) MB-800 FREE BASE Mp-601205 NSC-9921 Nebupent [as isethionate] Pentacarinat Pentacarinat [as isethionate] Pentam 300 Pentam 300 [as isethionate] Pentamidine Pentamidine isetionate
Status
Molecule Category	Free-form
UNII	673LC5J4LQ
EPA CompTox	DTXSID7023431


InChI Key	XDRYMKDFEDOLFX-UHFFFAOYSA-N
Smiles	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)

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

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphatase Protein Phosphatase Tyrosine protein phosphatase	-	300-300	-	-	-
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family	-	-	-	-	28
Enzyme	-	300-300	-	290	28
Ion channel Ligand-gated ion channel Acid-sensing ion channel	-	-	-	-	39-92
Ion channel Ligand-gated ion channel Ionotropic glutamate receptor NMDA receptor	-	720	-	-	-
Other cytosolic protein	-	-	-	-	14.2
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters	-	410	-	-	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	40-720	-	290	10.8-58.3
Leishmania amazonensis	460-800	21-900	-	-	100-100
Leishmania braziliensis	-	60-150	-	-	100
Leishmania chagasi	-	-	-	-	100
Leishmania donovani	-	1.9-760	-	-	30-100
Leishmania guyanensis	-	900	-	-	-
Leishmania infantum	-	62	-	-	-
Leishmania major	280-450	470	-	-	99
Leishmania tarentolae	-	30	-	-	-
Mus musculus	822	3.2	-	-	39-92
Plasmodium falciparum	-	0-278	-	-	-
Plasmodium falciparum K1	-	6.4-58	-	-	-
Pneumocystis carinii	-	84-500	-	-	-
Rattus norvegicus	-	46.6	-	-	-
Trypanosoma brucei	0.9-990	0.8-35	-	-	100
Trypanosoma brucei brucei	0.11-940	0-50	-	36	-
Trypanosoma brucei gambiense	0.7-51	1-11	-	-	-
Trypanosoma brucei rhodesiense	0.6	1-50	-	-	28
Trypanosoma cruzi	-	2.4-6	-	-	100

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEBI	45081
ChEMBL	CHEMBL55
DrugBank	DB00738
DrugCentral	2090
FDA SRS	673LC5J4LQ
Human Metabolome Database	HMDB0014876
KEGG	C07420
PDB	PNT
PharmGKB	PA450850
PubChem	4735
SureChEMBL	SCHEMBL3329
ZINC	ZINC000001530775

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PENTAMIDINE

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Physicochemical Descriptors

Pharmacology

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