NAV

Triciribine phosphate

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
3D
Similar Structures
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
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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
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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
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
ChemSpider
39932
BindingDB
50422306
ChEMBL
CHEMBL462018
ZINC
ZINC000003916663
PDBe Ligand
TR5
PDB Entries
4fyh / 5km5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2TerminatedTreatmentBreast 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 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 Solubility3.11 mg/mLALOGPS
logP-2ALOGPS
logP-3.8Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)1.23Chemaxon
pKa (Strongest Basic)8.33Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area191 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity101.43 m3·mol-1Chemaxon
Polarizability35.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0udi-0009200000-015d97389f53b92bc279
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9004000000-616590a07393fda2d131
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0903000000-4bf6d0467b566d62960a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-11882bfabd6884e92280
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-3931000000-dfad844ab1506796fd44
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9202000000-fa51613feae783fec57c
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]-206.5749831
predicted
DarkChem Lite v0.1.0
[M-H]-173.97186
predicted
DeepCCS 1.0 (2019)
[M+H]+204.7793831
predicted
DarkChem Lite v0.1.0
[M+H]+176.28877
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.6221831
predicted
DarkChem Lite v0.1.0
[M+Na]+182.20131
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 18:27 / Updated at July 18, 2023 22:57