PYRONARIDINE TETRAPHOSPHATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Salt
UNII: 2T289F9ACO
Parent Compound: PYRONARIDINE

Structure
InChI Key YKUQEKXHQFYULM-UHFFFAOYSA-N
Smile COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChI
InChI=1S/C29H32ClN5O2.4H3O4P/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35;4*1-5(2,3)4/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32);4*(H3,1,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H44ClN5O18P4
Molecular Weight 910.04
AlogP 6.09
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 73.75
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 3.269

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Malaria, Falciparum 2 D016778 ClinicalTrials
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Leukemia, Myeloid, Acute 2 D015470 ClinicalTrials
Malaria 1 D008288 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2095224
FDA SRS 2T289F9ACO
PubChem 156867
SureChEMBL SCHEMBL6072576
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