NAV

CB-5083

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

Identification

Generic Name
CB-5083
DrugBank Accession Number
DB16874
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 413.481
Monoisotopic: 413.185175001
Chemical Formula
C24H23N5O2
Synonyms
  • 1-(4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide
  • 1-(7,8-Dihydro-4-((phenylmethyl)amino)-5H-pyrano(4,3-d)pyrimidin-2-yl)-2-methyl-1H-indole-4-carboxamide
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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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
591IV6UL6J
CAS number
1542705-92-9
InChI Key
RDALZZCKQFLGJP-UHFFFAOYSA-N
InChI
InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
IUPAC Name
1-[4-(benzylamino)-5H,7H,8H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
SMILES
CC1=CC2=C(C=CC=C2N1C1=NC(NCC2=CC=CC=C2)=C2COCCC2=N1)C(N)=O

References

General References
Not Available
ChemSpider
35519806
BindingDB
50500325
ChEMBL
CHEMBL3747513
ZINC
ZINC000208076131
PDBe Ligand
JDP
PDB Entries
6mck / 7rli / 7rlj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAdvanced Solid Tumors1
1TerminatedTreatmentLymphoid Hematological Malignancies / Relapsed/Refractory Multiple Myeloma (RRMM)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
PropertyValueSource
Water Solubility0.0154 mg/mLALOGPS
logP3.32ALOGPS
logP3.5Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.86Chemaxon
pKa (Strongest Basic)3.91Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.06 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity132.4 m3·mol-1Chemaxon
Polarizability45.93 Å3Chemaxon
Number of Rings5Chemaxon
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/MSsplash10-01ot-0009700000-066064d64456e0556a4f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2109100000-c5c9948f13be30cf1e65
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009400000-02b890604cd820ef1ad5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xu-3096100000-74533aab39478d8884ca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-3901100000-ece5e6f9e2af37b28450
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5c-2912000000-a5555c23147c58a7d730
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at July 27, 2022 14:55 / Updated at December 01, 2022 11:32