Cipargamin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Cipargamin
DrugBank Accession Number
DB12306
Background

Cipargamin has been used in trials studying the treatment of Malaria, Cure Rate, and Plasmodium Falciparum Malaria.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 390.24
Monoisotopic: 389.0497956
Chemical Formula
C19H14Cl2FN3O
Synonyms
  • Cipargamin
External IDs
  • KAE-609
  • KAE609
  • NITD-609
  • NITD-609, (+)-

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Harmala alkaloids
Sub Class
Not Available
Direct Parent
Harmala alkaloids
Alternative Parents
Beta carbolines / Alpha amino acid amides / 3-alkylindoles / Indolines / Aralkylamines / Aryl chlorides / Aryl fluorides / Benzenoids / Pyrroles / Heteroaromatic compounds
show 9 more
Substituents
3-alkylindole / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Z7Q4FWA04P
CAS number
1193314-23-6
InChI Key
CKLPLPZSUQEDRT-WPCRTTGESA-N
InChI
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
IUPAC Name
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
SMILES
C[C@H]1CC2=C(NC3=CC(Cl)=C(F)C=C23)[C@@]2(N1)C(=O)NC1=CC=C(Cl)C=C21

References

General References
Not Available
PubChem Compound
44469321
PubChem Substance
347828571
ChemSpider
24662493
BindingDB
50318666
ChEMBL
CHEMBL1082723
ZINC
ZINC000049037032
Wikipedia
Cipargamin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentCure Rate1
2CompletedTreatmentMalaria3
2RecruitingTreatmentSevere Malaria1
2RecruitingTreatmentUncomplicated Malaria caused by Plasmodium falciparum1
1CompletedOtherMalaria1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00483 mg/mLALOGPS
logP4.03ALOGPS
logP4.17Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)12.26Chemaxon
pKa (Strongest Basic)6.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area56.92 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity100.65 m3·mol-1Chemaxon
Polarizability37.98 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-844707c258bcbfb6dd77
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-f60988d705d45477fb7a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f20575253e9d649e924b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000m-5009000000-509378524177a01dc2bf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-2519000000-954a00dfaed0b4b43a63
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9101000000-c4f4d57271ff508a445b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.51216
predicted
DeepCCS 1.0 (2019)
[M+H]+194.90773
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.83131
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:53 / Updated at February 21, 2021 18:53