NAV

Acalisib

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

Identification

Generic Name
Acalisib
DrugBank Accession Number
DB15407
Background

Acalisib is under investigation in clinical trial NCT01705847 (A Phase 1b Study Evaluating GS-9820 in Subjects With Lymphoid Malignancies).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 401.405
Monoisotopic: 401.140036326
Chemical Formula
C21H16FN7O
Synonyms
  • Acalisib
External IDs
  • CAL-120
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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
OVW60IDW1D
CAS number
870281-34-8
InChI Key
DOCINCLJNAXZQF-LBPRGKRZSA-N
InChI
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
IUPAC Name
6-fluoro-3-phenyl-2-[(1S)-1-[(7H-purin-6-yl)amino]ethyl]-3,4-dihydroquinazolin-4-one
SMILES
C[C@H](NC1=NC=NC2=C1NC=N2)C1=NC2=C(C=C(F)C=C2)C(=O)N1C1=CC=CC=C1

References

General References
Not Available
ChemSpider
9793017
BindingDB
217352
ZINC
ZINC000035943170

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentLymphoid Malignancies1

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 Solubility0.0326 mg/mLALOGPS
logP2.81ALOGPS
logP2.8Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.19Chemaxon
pKa (Strongest Basic)2.85Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area99.16 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity113.93 m3·mol-1Chemaxon
Polarizability39.49 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-0000900000-d9ce95620b09efd2a646
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f89-0019600000-2ac31a7bb6e89a42b77d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kmi-2109300000-a9157267d901fa997e44
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-7f4f823aec233dd0de87
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00tr-1749100000-b1c22b56e1ed28c031fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05bu-3359000000-b575f1720e20e5e66d95
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:26 / Updated at February 21, 2021 18:55