TAK-448
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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
- Weight
- Average: 1225.376
Monoisotopic: 1224.60399132 - Chemical Formula
- C58H80N16O14
- Synonyms
- Not Available
- External IDs
- TAK 448
- TAK-448
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key TAK-448 acetate F5X2S8T7CV 1470374-22-1 ITKNOAGWRWNSIK-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
- External Links
- PubChem Compound
- 46700761
- PubChem Substance
- 347828298
- ChemSpider
- 52083917
- BindingDB
- 50196420
- ChEMBL
- CHEMBL3924151
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Idiopathic Hypogonadotropic Hypogonadism 1 2 Terminated Treatment Testosterone Deficiency 1 1, 2 Terminated Treatment Neoplasms of the Prostate / Prostate Cancer 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
Property Value Source Water Solubility 0.0182 mg/mL ALOGPS logP 0.26 ALOGPS logP -4.4 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.4 Chemaxon pKa (Strongest Basic) 12.08 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 18 Chemaxon Polar Surface Area 475.71 Å2 Chemaxon Rotatable Bond Count 31 Chemaxon Refractivity 326.01 m3·mol-1 Chemaxon Polarizability 126.85 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 329.59433 predictedDeepCCS 1.0 (2019) [M+H]+ 331.24753 predictedDeepCCS 1.0 (2019) [M+Na]+ 337.40436 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:07 / Updated at June 12, 2020 16:53