TAK-448

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

Identification

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Name
TAK-448
Accession Number
DB11975
Type
Small Molecule
Groups
Investigational
Description

TAK-448 has been used in trials studying the treatment of Prostate Cancer, Low Testosterone, Prostatic Neoplasms, and Hypogonadotropic Hypogonadism.

Structure
Thumb
Synonyms
Not Available
Product Ingredients
IngredientUNIICASInChI Key
Tak 448 AcetateF5X2S8T7CV1470374-22-1ITKNOAGWRWNSIK-NHDJLUSCSA-N
Categories
UNII
YO029HR229
CAS number
1234319-68-6
Weight
Average: 1225.376
Monoisotopic: 1224.60399132
Chemical Formula
C58H80N16O14
InChI Key
MWXWMWSUUYXMRA-GRKBUMBKSA-N
InChI
InChI=1S/C58H80N16O14/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1
IUPAC Name
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}butanediamide
SMILES
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(N)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46700761
PubChem Substance
347828298
ChemSpider
52083917
BindingDB
50196420
ChEMBL
CHEMBL3924151

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2TerminatedTreatmentProstate Cancer / Prostatic Neoplasms1
2CompletedTreatmentIdiopathic Hypogonadotropic Hypogonadism1
2TerminatedTreatmentLow Testosterone1

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 Solubility0.0182 mg/mLALOGPS
logP0.26ALOGPS
logP-4.4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)12.08ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area475.71 Å2ChemAxon
Rotatable Bond Count31ChemAxon
Refractivity326.01 m3·mol-1ChemAxon
Polarizability125.62 Å3ChemAxon
Number of Rings5ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Arginine and derivatives / Phenylalanine and derivatives / Leucine and derivatives / Asparagine and derivatives / N-acyl-alpha amino acids and derivatives / N-carbamoyl-alpha amino acids and derivatives / Proline and derivatives / Tryptamines and derivatives / Alpha amino acid amides / 3-alkylindoles
show 25 more
Substituents
Alpha-oligopeptide / Arginine or derivatives / Phenylalanine or derivatives / Leucine or derivatives / Asparagine or derivatives / N-carbamoyl-alpha-amino acid or derivatives / N-acyl-alpha amino acid or derivatives / Proline or derivatives / Alpha-amino acid amide / Triptan
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:07 / Updated on June 04, 2019 07:29