NAV

PF-03758309

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
3D
Similar Structures
Weight
Average: 490.63
Monoisotopic: 490.226328792
Chemical Formula
C25H30N8OS
Synonyms
Not Available
External IDs
  • PF-3758309
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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
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

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Product Ingredients
IngredientUNIICASInChI Key
Pf 03758309 HydrochlorideBS52H272351279034-84-2DZSGSCZKFHGJNK-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
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
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentAdvanced Solid Tumors1

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 Solubility0.00732 mg/mLALOGPS
logP3.8ALOGPS
logP3.86Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)10.36Chemaxon
pKa (Strongest Basic)8.1Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area102.07 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity139.29 m3·mol-1Chemaxon
Polarizability53.89 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0006-0304900000-3082c0e2eaa79a017e06
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1421900000-eb8ac4743415692f7730
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6y-3525900000-ae2d2f7790a9c940d275
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-3297200000-9031ef2d39b575def8f3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-3943500000-82601224cd6f209e3cf5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1964300000-97f4e4d0c28216e0b8ea
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-235.8061144
predicted
DarkChem Lite v0.1.0
[M-H]-201.9606
predicted
DeepCCS 1.0 (2019)
[M+H]+236.5823144
predicted
DarkChem Lite v0.1.0
[M+H]+204.35616
predicted
DeepCCS 1.0 (2019)
[M+Na]+236.0363144
predicted
DarkChem Lite v0.1.0
[M+Na]+210.26869
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:47 / Updated at June 12, 2020 16:53