NAV

TAK-448

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

Identification

Generic Name
TAK-448
DrugBank Accession Number
DB11975
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1225.376
Monoisotopic: 1224.60399132
Chemical Formula
C58H80N16O14
Synonyms
Not Available
External IDs
  • TAK 448
  • TAK-448
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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

Products

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Product Ingredients
IngredientUNIICASInChI Key
TAK-448 acetateF5X2S8T7CV1470374-22-1ITKNOAGWRWNSIK-NHDJLUSCSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / 3-alkylindole / Acetamide / Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amphetamine or derivatives / Arginine or derivatives / Aromatic heteropolycyclic compound
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YO029HR229
CAS number
1234319-68-6
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
[H][C@]1(C[C@@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedTreatmentIdiopathic Hypogonadotropic Hypogonadism1
2TerminatedTreatmentTestosterone Deficiency1
1, 2TerminatedTreatmentNeoplasms of the Prostate / Prostate Cancer1

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
Polarizability126.85 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/MSsplash10-0ugi-3690012020-ae0e2ec38132f111a248
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-053v-4960830010-98131e5c636addfee2de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5i-1930302201-1346bcd233dc274a66bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kej-0734901200-0c99d2eb29647ce288a3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-4219512171-094c293a025abba39402
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-1222921212-29a49d681156dc01357b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-329.59433
predicted
DeepCCS 1.0 (2019)
[M+H]+331.24753
predicted
DeepCCS 1.0 (2019)
[M+Na]+337.40436
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:07 / Updated at June 12, 2020 16:53