PENTAMIDINE ISETHIONATE

Search structure
Trade Names:
Synonyms:
Status: Approved (1984)
Entry Type: Small molecule
Molecule Category: Salt
ATC: P01CX01
UNII: V2P3K60DA2
Parent Compound: PENTAMIDINE

Structure
InChI Key NYRHYBFMOOPIRI-UHFFFAOYSA-N
Smile N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChI
InChI=1S/C19H24N4O2.C2H6O4S/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;3-1-2-7(4,5)6/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23);3H,1-2H2,(H,4,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H36N4O10S2
Molecular Weight 592.69
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

Action Mechanism of Action Reference
INHIBITOR DNA inhibitor PubMed DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family
- - - - 28

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 3 D015658 ClinicalTrials
Pneumonia, Pneumocystis 3 D011020 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 2 D002289 ClinicalTrials

Related Entries

Scaffolds

Parent

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Respiratory, thoracic and mediastinal disorders
14.86
Skin and subcutaneous tissue disorders
13.51
Injury, poisoning and procedural complications
11.49
Vascular disorders
10.81
Cardiac disorders
9.46
Immune system disorders
8.78
General disorders and administration site conditions
6.08
Nervous system disorders
5.41
Metabolism and nutrition disorders
4.73
Infections and infestations
4.05
Gastrointestinal disorders
3.38
Endocrine disorders
2.03

Cross References

Resources Reference
ChEBI 7977
ChEMBL CHEMBL361506
EPA CompTox DTXSID5023796
FDA SRS V2P3K60DA2
KEGG C07420
PDB PNT
PubChem 8813
SureChEMBL SCHEMBL33615
ZINC ZINC01530775
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