NAV

Samuraciclib

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

Identification

Generic Name
Samuraciclib
DrugBank Accession Number
DB16061
Background

Samuraciclib is under investigation in clinical trial NCT03363893 (Modular Study to Evaluate CT7001 Alone in Cancer Patients With Advanced Malignancies).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 394.523
Monoisotopic: 394.24810961
Chemical Formula
C22H30N6O
Synonyms
  • Samuraciclib
External IDs
  • CT-7001
  • CT7001
  • ICEC-0942
  • ICEC0942
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
46D4HS9ODA
CAS number
1805833-75-3
InChI Key
YCVGLKWJKIKVBI-MJGOQNOKSA-N
InChI
InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
IUPAC Name
(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol
SMILES
CC(C)C1=C2N=C(NC[C@H]3CCNC[C@@H]3O)C=C(NCC3=CC=CC=C3)N2N=C1

References

General References
Not Available
ChemSpider
59053821
ChEMBL
CHEMBL4297488
ZINC
ZINC000584905775
PDBe Ligand
I74
PDB Entries
5jq5 / 7b5o / 7b5q / 8p6v

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2RecruitingTreatmentBreast Cancer / Locally Advanced Breast Cancer (LABC) / Metastatic Breast Cancer1
1, 2CompletedTreatmentAdvanced Malignant Solid Tumor1
1, 2RecruitingTreatmentBreast Cancer1
1, 2RecruitingTreatmentBreast Cancer / Locally Advanced Breast Cancer (LABC) / Metastatic Breast Cancer1
1, 2RecruitingTreatmentInoperable, Locally Advanced or Metastatic, ER-positive 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 Solubility0.0141 mg/mLALOGPS
logP2.86ALOGPS
logP2.32Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)14.55Chemaxon
pKa (Strongest Basic)9.73Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area86.51 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.77 m3·mol-1Chemaxon
Polarizability45.77 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0002-0009000000-ce697a2b00c6ef3c0af0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-48d58d00dd6df51b418a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-cf2930b535264c578cc3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-0189000000-94167b3a6bcce050dbc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1298000000-78d74fda132b8f315483
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-1961000000-dce8959a659446291dc3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:03 / Updated at February 21, 2021 18:55