NAV

ACT-451840

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

Identification

Generic Name
ACT-451840
DrugBank Accession Number
DB13054
Background

ACT-451840 has been used in trials studying Malaria.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 750.988
Monoisotopic: 750.425739623
Chemical Formula
C47H54N6O3
Synonyms
Not Available
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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 phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
Phenylpiperazines
Alternative Parents
Cinnamic acids and derivatives / N-arylpiperazines / Amphetamines and derivatives / Alpha amino acids and derivatives / Phenylpropanes / Benzonitriles / Benzylamines / Aniline and substituted anilines / Dialkylarylamines / Styrenes
show 12 more
Substituents
Acetamide / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
FO890BDO84
CAS number
1839508-99-4
InChI Key
BQZUYCCCNXOADJ-TVNMEPFQSA-N
InChI
InChI=1S/C47H54N6O3/c1-36(54)50-28-30-51(31-29-50)43-21-16-41(17-22-43)35-53(45(55)23-18-37-14-19-42(20-15-37)47(2,3)4)44(32-38-8-6-5-7-9-38)46(56)52-26-24-49(25-27-52)34-40-12-10-39(33-48)11-13-40/h5-23,44H,24-32,34-35H2,1-4H3/b23-18+/t44-/m0/s1
IUPAC Name
(2E)-N-{[4-(4-acetylpiperazin-1-yl)phenyl]methyl}-3-(4-tert-butylphenyl)-N-[(2S)-1-{4-[(4-cyanophenyl)methyl]piperazin-1-yl}-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
SMILES
CC(=O)N1CCN(CC1)C1=CC=C(CN([C@@H](CC2=CC=CC=C2)C(=O)N2CCN(CC3=CC=C(C=C3)C#N)CC2)C(=O)\C=C\C2=CC=C(C=C2)C(C)(C)C)C=C1

References

General References
Not Available
PubChem Compound
53303762
PubChem Substance
347829183
ChemSpider
52085441

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherHealthy Volunteers (HV)2

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 Solubility0.00419 mg/mLALOGPS
logP6.79ALOGPS
logP7Chemaxon
logS-5.2ALOGPS
pKa (Strongest Acidic)17.93Chemaxon
pKa (Strongest Basic)6.35Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area91.2 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity225.9 m3·mol-1Chemaxon
Polarizability86.07 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0uxr-0211040900-c80eed46baabbd9b8ed9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-0223242900-f6610a1cdaf976b79334
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0812003900-66cc775c482e8ff08792
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0039657400-1678ad13ccc42223c1c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0i93-0910004700-4d197350ea00b7f0709d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uka-0293413300-80c2ca9b97b79bb254e5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-269.08408
predicted
DeepCCS 1.0 (2019)
[M+H]+270.97952
predicted
DeepCCS 1.0 (2019)
[M+Na]+277.09558
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:29 / Updated at June 12, 2020 16:53