Gedatolisib

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
Gedatolisib
Accession Number
DB11896
Type
Small Molecule
Groups
Investigational
Description

Gedatolisib has been used in trials studying the basic science and treatment of Neoplasm, Ovary Cancer, Breast Cancer, Advanced Cancer, and Endometrial Cancer, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
PF-05212384 / Pki 587 / PKI-587
Categories
UNII
96265TNH2R
CAS number
1197160-78-3
Weight
Average: 615.739
Monoisotopic: 615.328150836
Chemical Formula
C32H41N9O4
InChI Key
DWZAEMINVBZMHQ-UHFFFAOYSA-N
InChI
InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
IUPAC Name
1-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-3-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
SMILES
CN(C)C1CCN(CC1)C(=O)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=NC(=NC(=N2)N2CCOCC2)N2CCOCC2)C=C1

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
44516953
PubChem Substance
347828230
ChemSpider
24644946
BindingDB
50308135
ChEMBL
CHEMBL592445
Wikipedia
Gedatolisib

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHealthy Volunteers1
1CompletedTreatmentCancer of the Ovary / Cancer, Breast / Endometrial Cancers / Head and Neck (HNSCC) / Lung Cancer Non-Small Cell Cancer (NSCLC) / Lung Cancer Small Cell Lung Cancer (SCLC)1
1CompletedTreatmentNeoplasms1
1RecruitingBasic ScienceNeoplasms1
1RecruitingTreatmentCancer, Breast2
1RecruitingTreatmentHead & Neck Cancer / Lung Cancer Squamous Cell / Malignant Neoplasm of Pancreas / Tumors, Solid1
1RecruitingTreatmentMetastatic Breast Cancer (MBC) / Triple Negative Breast Cancer (TNBC)1
1TerminatedBasic ScienceCancer, Advanced1
1, 2Active Not RecruitingTreatmentLung Cancer Non-Small Cell Cancer (NSCLC)1
1, 2RecruitingTreatmentCancer, Breast1
1, 2RecruitingTreatmentTNBC - Triple-Negative Breast Cancer1
1, 2TerminatedTreatmentMetastatic Colorectal Carcinoma1
2TerminatedTreatmentAcute Myeloid Leukemia, in Relapse / De Novo Acute Myeloid Leukemia at Diagnostic / Therapy-related Acute Myeloid Leukemia and Myelodysplastic Syndrome1
2TerminatedTreatmentMetastatic Colorectal Cancers1
2TerminatedTreatmentNeoplasms, Endometrial1

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 Solubility0.0382 mg/mLALOGPS
logP3.68ALOGPS
logP3.65ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.17ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area128.29 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity189.15 m3·mol-1ChemAxon
Polarizability67.18 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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/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 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoyl derivatives
Direct Parent
1-benzoylpiperidines
Alternative Parents
N-benzoylpiperidines / N-phenylureas / Benzamides / 1,3,5-triazine-2,4-diamines / Dialkylarylamines / Aminopiperidines / 1,3,5-triazines / Morpholines / Tertiary carboxylic acid amides / Heteroaromatic compounds
show 9 more
Substituents
N-benzoylpiperidine / 1-benzoylpiperidine / N-phenylurea / Benzamide / Benzoic acid or derivatives / N-acyl-piperidine / 2,4-diamine-s-triazine / Dialkylarylamine / 4-aminopiperidine / Amino-1,3,5-triazine
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:58 / Updated on June 04, 2019 07:28