NAV

Aleplasinin

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

Identification

Generic Name
Aleplasinin
DrugBank Accession Number
DB12635
Background

Aleplasinin has been investigated in Alzheimer Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 425.528
Monoisotopic: 425.199093733
Chemical Formula
C28H27NO3
Synonyms
  • Aleplasinin
External IDs
  • PAZ-417
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolyl carboxylic acids and derivatives
Direct Parent
Indole-3-acetic acid derivatives
Alternative Parents
N-alkylindoles / Phenylpropanes / Indoles / Aryl ketones / Toluenes / Substituted pyrroles / Alpha-keto acids and derivatives / Vinylogous amides / Alpha-hydroxy ketones / Heteroaromatic compounds
show 6 more
Substituents
Alpha-hydroxy ketone / Alpha-keto acid / Aromatic heteropolycyclic compound / Aryl ketone / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LL56J87F3X
CAS number
481629-87-2
InChI Key
HSXLMAFNWCSZGP-UHFFFAOYSA-N
InChI
InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
IUPAC Name
2-{1-[(4-tert-butylphenyl)methyl]-5-(3-methylphenyl)-1H-indol-3-yl}-2-oxoacetic acid
SMILES
CC1=CC=CC(=C1)C1=CC=C2N(CC3=CC=C(C=C3)C(C)(C)C)C=C(C(=O)C(O)=O)C2=C1

References

General References
Not Available
PubChem Compound
10224267
PubChem Substance
347828845
ChemSpider
8399758
BindingDB
50149272
ChEMBL
CHEMBL325424

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAlzheimer's Disease (AD) / Healthy Volunteers (HV)1
1TerminatedNot AvailableAlzheimer's Disease (AD)1
1TerminatedTreatmentHealthy Volunteers (HV)1
Not AvailableCompletedNot AvailableAlzheimer's Disease (AD)1

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 Solubility0.000461 mg/mLALOGPS
logP6.4ALOGPS
logP7.24Chemaxon
logS-6ALOGPS
pKa (Strongest Acidic)3.41Chemaxon
pKa (Strongest Basic)-9.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59.3 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity127.69 m3·mol-1Chemaxon
Polarizability48.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01pp-8739300000-4b0ef4f3ff244aaea0dd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0001900000-2031bb506bf4185d9c75
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0009000000-9cdb3d9ba598e61ae202
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-005d-6507900000-2df39171eda02d113b5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0119000000-cebe7b9cf443a46f359a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dv-1119200000-911119d48f45c2159458
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0039000000-d2bae3e24710025c32bc
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]-235.9985186
predicted
DarkChem Lite v0.1.0
[M-H]-199.3734
predicted
DeepCCS 1.0 (2019)
[M+H]+236.3531186
predicted
DarkChem Lite v0.1.0
[M+H]+201.76897
predicted
DeepCCS 1.0 (2019)
[M+Na]+236.6110186
predicted
DarkChem Lite v0.1.0
[M+Na]+207.6815
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:22 / Updated at February 21, 2021 18:53