Apitolisib

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
Apitolisib
Accession Number
DB12180
Type
Small Molecule
Groups
Investigational
Description

Apitolisib has been used in trials studying the treatment of Solid Cancers, Breast Cancer, Prostate Cancer, Renal Cell Carcinoma, and Endometrial Carcinoma, among others.

Structure
Thumb
Synonyms
Not Available
External IDs
G-038390 / G-038390.1 / GDC-0980 / GDC-0980.1 / RG-7422
Categories
UNII
1C854K1MIJ
CAS number
1032754-93-0
Weight
Average: 498.601
Monoisotopic: 498.216157556
Chemical Formula
C23H30N8O3S
InChI Key
YOVVNQKCSKSHKT-HNNXBMFYSA-N
InChI
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
IUPAC Name
(2S)-2-hydroxy-1-(4-{[2-(2-imino-1,2-dihydropyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)propan-1-one
SMILES
[H][C@@](C)(O)C(=O)N1CCN(CC2=C(C)C3=C(S2)C(=NC(=N3)C2=CNC(=N)N=C2)N2CCOCC2)CC1

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
25254071
PubChem Substance
347828467
ChemSpider
26325996
BindingDB
50358204
ChEMBL
CHEMBL1922094
HET
980
PDB Entries
3tl5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer, Breast1
1CompletedTreatmentHealthy Volunteers2
1CompletedTreatmentNon-Hodgkin's Lymphoma, Solid Cancers2
1CompletedTreatmentSolid Cancers2
1, 2Active Not RecruitingTreatmentProstate Cancer1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentEndometrial Carcinoma1
2CompletedTreatmentRenal Cell Adenocarcinoma1

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 Solubility0.101 mg/mLALOGPS
logP0.72ALOGPS
logP1.35ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.42ChemAxon
pKa (Strongest Basic)15.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.27 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity145.2 m3·mol-1ChemAxon
Polarizability54.07 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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 thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Thienopyrimidines
Sub Class
Not Available
Direct Parent
Thienopyrimidines
Alternative Parents
Dialkylarylamines / Aminopyrimidines and derivatives / Aralkylamines / N-alkylpiperazines / Morpholines / Imidolactams / Thiophenes / Tertiary carboxylic acid amides / Heteroaromatic compounds / Trialkylamines
show 9 more
Substituents
Thienopyrimidine / Dialkylarylamine / Aminopyrimidine / N-alkylpiperazine / Aralkylamine / 1,4-diazinane / Morpholine / Oxazinane / Piperazine / Pyrimidine
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:33 / Updated on June 04, 2019 07:33