Pelitrexol
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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
- Pelitrexol
- DrugBank Accession Number
- DB12757
- Background
Pelitrexol has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 463.51
Monoisotopic: 463.152554719 - Chemical Formula
- C20H25N5O6S
- Synonyms
- Pelitrexol
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 glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamic acid and derivatives
- Alternative Parents
- N-acyl-alpha amino acids / Pyridopyrimidines / Thiophene carboxamides / 2,3,5-trisubstituted thiophenes / 2-heteroaryl carboxamides / Pyrimidones / Aminopyrimidines and derivatives / Pyridines and derivatives / Dicarboxylic acids and derivatives / Vinylogous amides show 9 more
- Substituents
- 2,3,5-trisubstituted thiophene / 2-heteroaryl carboxamide / Amine / Amino acid / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid show 22 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DHT6E8M4KP
- CAS number
- 446022-33-9
- InChI Key
- QXOPTIPQEVJERB-JQWIXIFHSA-N
- InChI
- InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1
- IUPAC Name
- (2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methylthiophen-2-yl)formamido]pentanedioic acid
- SMILES
- CC1=C(CC[C@@H]2CNC3=C(C2)C(=O)NC(N)=N3)SC(=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6450821
- PubChem Substance
- 347828944
- ChemSpider
- 4953371
- ChEMBL
- CHEMBL2107361
- ZINC
- ZINC000004846117
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Colorectal Neoplasms 1 1 Completed Treatment Unspecified Adult Solid Tumor, Protocol Specific 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 0.0375 mg/mL ALOGPS logP -0.01 ALOGPS logP 1.23 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) 0.96 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 183.21 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 124.07 m3·mol-1 Chemaxon Polarizability 47.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes 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 splash10-014i-0009300000-832ec531a81a3db05ec0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-0002900000-df26d308dd195bd1a700 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0029000000-0064354239c9f198dcba Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-0912300000-85ff21e385fa6df98a55 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001r-4819100000-305f7c2b5cf8b033e7ba Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fh0-0961200000-35d1198070fb80d5c31b 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]- 220.0659858 predictedDarkChem Lite v0.1.0 [M-H]- 198.68834 predictedDeepCCS 1.0 (2019) [M+H]+ 219.2826858 predictedDarkChem Lite v0.1.0 [M+H]+ 201.08388 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.0896858 predictedDarkChem Lite v0.1.0 [M+Na]+ 207.06691 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:03 / Updated at February 21, 2021 18:53