NAV

Gedatolisib

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

Identification

Generic Name
Gedatolisib
DrugBank Accession Number
DB11896
Background

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.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 615.739
Monoisotopic: 615.328150836
Chemical Formula
C32H41N9O4
Synonyms
  • Gedatolisib
External IDs
  • PF-05212384
  • Pki 587
  • PKI-587
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
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
1,3,5-triazine / 1-benzoylpiperidine / 2,4-diamine-s-triazine / 4-aminopiperidine / Amine / Amino acid or derivatives / Amino-1,3,5-triazine / Aminotriazine / Aromatic heteromonocyclic compound / Azacycle
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
96265TNH2R
CAS number
1197160-78-3
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

References

General References
Not Available
PubChem Compound
44516953
PubChem Substance
347828230
ChemSpider
24644946
BindingDB
50308135
ChEMBL
CHEMBL592445
ZINC
ZINC000049757175
PDBe Ligand
VL1
Wikipedia
Gedatolisib
PDB Entries
7jwe

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3RecruitingTreatmentBreast Cancer1
2RecruitingTreatmentHER2/Neu-positive Breast Cancer / Metastatic Breast Cancer1
2TerminatedTreatmentDe Novo Acute Myeloid Leukemia at Diagnostic / Relapsed Acute Myelogenous Leukemia (AML) / Therapy Related Myelodysplastic Syndrome and Therapy Related Acute Myeloid Leukemia1
2TerminatedTreatmentMetastatic Colorectal Cancer (CRC)1
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/MSsplash10-014i-0000309000-7ac5f8a5fe2d56b6d48b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0042009000-fd3f5a14abecbeb65ed1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0201916000-0e4b911f4b468e2b234e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-0910012000-e0185d1c1fe9143726d1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0988278000-3901f3b3c4058c59c75a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h2u-0022191000-221b5223e40578241aac
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-307.1156173
predicted
DarkChem Lite v0.1.0
[M-H]-239.00786
predicted
DeepCCS 1.0 (2019)
[M+H]+308.2070173
predicted
DarkChem Lite v0.1.0
[M+H]+240.8552
predicted
DeepCCS 1.0 (2019)
[M+Na]+307.3859173
predicted
DarkChem Lite v0.1.0
[M+Na]+246.57216
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:58 / Updated at February 21, 2021 18:53