PF-03758309
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- PF-03758309
- DrugBank Accession Number
- DB11775
- Background
PF-03758309 has been used in trials studying the treatment of Advanced Solid Tumors.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 490.63
Monoisotopic: 490.226328792 - Chemical Formula
- C25H30N8OS
- Synonyms
- Not Available
- External IDs
- PF-3758309
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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Pf 03758309 Hydrochloride BS52H27235 1279034-84-2 DZSGSCZKFHGJNK-FSRHSHDFSA-N
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
- Pyrrolopyrazoles / Aminopyrimidines and derivatives / Aralkylamines / Imidolactams / Benzene and substituted derivatives / Thiophenes / Pyrroles / Pyrazoles / Heteroaromatic compounds / Ureas show 7 more
- Substituents
- Amine / Aminopyrimidine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- PK459EA5I2
- CAS number
- 898044-15-0
- InChI Key
- AYCPARAPKDAOEN-LJQANCHMSA-N
- InChI
- InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
- IUPAC Name
- N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
- SMILES
- CN(C)C[C@@H](NC(=O)N1CC2=C(NN=C2NC2=C3SC=CC3=NC(C)=N2)C1(C)C)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25227462
- PubChem Substance
- 347828127
- ChemSpider
- 25069694
- BindingDB
- 101618
- ChEBI
- 93751
- ChEMBL
- CHEMBL3128043
- ZINC
- ZINC000043203531
- PDBe Ligand
- 7KC
- PDB Entries
- 2x4z / 4ks7 / 4o0r / 5mag
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Terminated Treatment Advanced Solid Tumors 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
Property Value Source Water Solubility 0.00732 mg/mL ALOGPS logP 3.8 ALOGPS logP 3.86 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 10.36 Chemaxon pKa (Strongest Basic) 8.1 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 102.07 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 139.29 m3·mol-1 Chemaxon Polarizability 53.89 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 Yes 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 splash10-0006-0304900000-3082c0e2eaa79a017e06 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-1421900000-eb8ac4743415692f7730 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6y-3525900000-ae2d2f7790a9c940d275 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-3297200000-9031ef2d39b575def8f3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udl-3943500000-82601224cd6f209e3cf5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-1964300000-97f4e4d0c28216e0b8ea 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]- 235.8061144 predictedDarkChem Lite v0.1.0 [M-H]- 201.9606 predictedDeepCCS 1.0 (2019) [M+H]+ 236.5823144 predictedDarkChem Lite v0.1.0 [M+H]+ 204.35616 predictedDeepCCS 1.0 (2019) [M+Na]+ 236.0363144 predictedDarkChem Lite v0.1.0 [M+Na]+ 210.26869 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 20:47 / Updated at June 12, 2020 16:53