Apitolisib
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Apitolisib
- DrugBank Accession Number
- DB12180
- Background
Apitolisib has been used in trials studying the treatment of Solid Cancers, Breast Cancer, Prostate Cancer, Renal Cell Carcinoma, and Endometrial Carcinoma, among others.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 498.601
Monoisotopic: 498.216157556 - Chemical Formula
- C23H30N8O3S
- Synonyms
- Apitolisib
- Apitolisibum
- External IDs
- G-038390
- G-038390.1
- GDC 0980
- GDC-0980
- GDC-0980.1
- GNE 390
- RG 7422
- RG-7422
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,4-diazinane / Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1C854K1MIJ
- CAS number
- 1032754-93-0
- 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)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one
- SMILES
- C[C@H](O)C(=O)N1CCN(CC2=C(C)C3=NC(=NC(N4CCOCC4)=C3S2)C2=CN=C(N)N=C2)CC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25254071
- PubChem Substance
- 347828467
- ChemSpider
- 26325996
- BindingDB
- 50358204
- ChEMBL
- CHEMBL1922094
- ZINC
- ZINC000059224388
- PDBe Ligand
- 980
- PDB Entries
- 3tl5
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Breast Cancer 1 2 Completed Treatment Endometrial Carcinoma 1 2 Completed Treatment Renal Cell Carcinoma (RCC) 1 1 Completed Treatment Breast Cancer 1 1 Completed Treatment Healthy Volunteers (HV) 3
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
Property Value Source logP 1.52 Chemaxon pKa (Strongest Acidic) 13.47 Chemaxon pKa (Strongest Basic) 6.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 133.83 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 146.11 m3·mol-1 Chemaxon Polarizability 53.98 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0000900000-6e0fd680218777cfca9f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-0000900000-7776c5594e034fdc3f4e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0001900000-5d33d00968bfcfd12371 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0100900000-55ae547d02d9b0e053be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009600000-b36d50725f3c87b93f92 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0005900000-877fbe12c61189e26576 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 245.5504034 predictedDarkChem Lite v0.1.0 [M-H]- 222.77438 predictedDeepCCS 1.0 (2019) [M+H]+ 245.2285034 predictedDarkChem Lite v0.1.0 [M+H]+ 225.16997 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.8294034 predictedDarkChem Lite v0.1.0 [M+Na]+ 231.08327 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:33 / Updated at February 21, 2021 18:53