Dactolisib

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

Identification

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Name
Dactolisib
Accession Number
DB11651
Type
Small Molecule
Groups
Investigational
Description

Dactolisib has been used in trials studying the treatment of Cancer, Solid Tumor, Renal Cancer, Breast Cancer, and Cowden Syndrome, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
BEZ-235 / BEZ235
Categories
Not Available
UNII
RUJ6Z9Y0DT
CAS number
915019-65-7
Weight
Average: 469.548
Monoisotopic: 469.190260381
Chemical Formula
C30H23N5O
InChI Key
JOGKUKXHTYWRGZ-UHFFFAOYSA-N
InChI
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
IUPAC Name
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile
SMILES
CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11977753
PubChem Substance
347828022
ChemSpider
10151099
BindingDB
92862
ChEBI
71952
ChEMBL
CHEMBL1879463
Wikipedia
Dactolisib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentAcute Lymphoblastic Leukaemias (ALL) / Chronic Myelogenous Leukemia With Crisis of Blast Cells / Leukemia, Myelocytic, Acute1
1CompletedTreatmentAdvanced Solid Tumors1
1CompletedTreatmentAdvanced Solid Tumors / Cancer, Breast / Cowden's Disease1
1CompletedTreatmentAdvanced Solid Tumors / Metastatic Breast Cancer (MBC) / Metastatic Renal Cell Carcinoma1
1CompletedTreatmentCastration-Resistant Prostate Cancer (CRPC)1
1CompletedTreatmentLocally Advanced Breast Cancer (LABC) / Metastatic Breast Cancer (MBC)1
1CompletedTreatmentMalignant Solid Tumours1
1CompletedTreatmentMetastatic Breast Cancer (MBC)1
1CompletedTreatmentMetastatic or Locally Advanced Solid Tumors1
1CompletedTreatmentTumors, Solid / Unspecified Adult Solid Tumor, Protocol Specific1
1TerminatedTreatmentMalignancies1
1, 2CompletedTreatmentInoperable Locally Advanced Breast Cancer / Metastatic Breast Cancer (MBC)1
1, 2Enrolling by InvitationTreatmentGlioblastomas1
1, 2TerminatedTreatmentCastrate-resistant Prostate Cancer (CRPC) / Castrate-resistant Prostate Cancer Patients1
1, 2TerminatedTreatmentRenal Cancers1
2Active Not RecruitingPreventionRespiratory Tract Infections (RTI)1
2CompletedTreatmentAdvanced Pancreatic Neuroendocrine Tumors (pNET) / Progressive Neuroendocrine Tumors of pancreatic origin1
2TerminatedTreatmentProgressive Neuroendocrine Tumors of pancreatic origin1
2TerminatedTreatmentTransitional Cell Carcinoma1
2WithdrawnTreatmentEndometrial Cancers1
2WithdrawnTreatmentMalignant PEComa (Perivascular Epithelioid Cell Tumors)1
2WithdrawnTreatmentMetastatic Breast Cancer (MBC)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 Solubility0.00563 mg/mLALOGPS
logP4.65ALOGPS
logP5.65ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)4.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area73.12 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity138.35 m3·mol-1ChemAxon
Polarizability51.35 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Phenylquinolines
Direct Parent
Phenylquinolines
Alternative Parents
Imidazoquinolines / Phenylimidazoles / Phenylpropanes / Imidazo-[4,5-c]pyridines / Pyridinones / N-substituted imidazoles / Heteroaromatic compounds / Ureas / Nitriles / Azacyclic compounds
show 4 more
Substituents
Phenylquinoline / Imidazoquinoline / 1-phenylimidazole / Imidazopyridine / Phenylpropane / Imidazo-[4,5-c]pyridine / Pyridinone / Monocyclic benzene moiety / N-substituted imidazole / Pyridine
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
quinolines, ureas, nitrile, ring assembly, imidazoquinoline (CHEBI:71952)

Drug created on October 20, 2016 14:37 / Updated on June 04, 2019 07:25