Triciribine phosphate
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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
- Triciribine phosphate
- DrugBank Accession Number
- DB14636
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 400.2838
Monoisotopic: 400.08963344 - Chemical Formula
- C13H17N6O7P
- Synonyms
- 3-AMINO-1,5-DIHYDRO-5-METHYL-1-.BETA.-D-RIBOFURANOSYL-1,4,5,6,8-PENTAAZAACENAPHTHYLENE 5'-(DIHYDROGEN PHOSPHATE)
- Pentaazaacenaphthylene-5' phosphate ester
- TCN-P
- Triciribine phosphate
- External IDs
- NSC-280594
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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentose phosphates
- Alternative Parents
- Glycosylamines / Monosaccharide phosphates / Pyrrolo[3,4-d]pyridazines / Pyrrolo[2,3-d]pyrimidines / Aminopyridazines / Monoalkyl phosphates / Substituted pyrroles / Pyrimidines and pyrimidine derivatives / Imidolactams / Tetrahydrofurans show 9 more
- Substituents
- 1,2-diol / Alcohol / Alkyl phosphate / Amine / Aminopyridazine / Aromatic heteropolycyclic compound / Azacycle / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5L5GE3DV88
- CAS number
- 61966-08-3
- InChI Key
- URLYINUFLXOMHP-HTVVRFAVSA-N
- InChI
- InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-{5-amino-7-methyl-2,6,7,9,11-pentaazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl}-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
- SMILES
- CN1N=C(N)C2=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C3=C2C1=NC=N3
References
- General References
- Not Available
- External Links
- ChemSpider
- 39932
- BindingDB
- 50422306
- ChEMBL
- CHEMBL462018
- ZINC
- ZINC000003916663
- PDBe Ligand
- TR5
- PDB Entries
- 4fyh / 5km5
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1, 2 Terminated Treatment Breast Adenocarcinoma / Breast Cancer Stage IIIc / Breast Cancer, Stage IIIB / Carcinoma Breast Stage IV / Estrogen Receptor Positive / HER2 negative / Recurrent Breast Carcinoma / Stage IIB Breast Cancer / Stage IIIA Breast 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 3.11 mg/mL ALOGPS logP -2 ALOGPS logP -3.8 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 1.23 Chemaxon pKa (Strongest Basic) 8.33 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 191 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 101.43 m3·mol-1 Chemaxon Polarizability 35.71 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009200000-015d97389f53b92bc279 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9004000000-616590a07393fda2d131 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0903000000-4bf6d0467b566d62960a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-11882bfabd6884e92280 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-3931000000-dfad844ab1506796fd44 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9202000000-fa51613feae783fec57c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.5749831 predictedDarkChem Lite v0.1.0 [M-H]- 173.97186 predictedDeepCCS 1.0 (2019) [M+H]+ 204.7793831 predictedDarkChem Lite v0.1.0 [M+H]+ 176.28877 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.6221831 predictedDarkChem Lite v0.1.0 [M+Na]+ 182.20131 predictedDeepCCS 1.0 (2019)
Drug created at September 01, 2018 18:27 / Updated at July 18, 2023 22:57