Pelitrexol

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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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

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
PubChem Compound
6450821
PubChem Substance
347828944
ChemSpider
4953371
ChEMBL
CHEMBL2107361
ZINC
ZINC000004846117

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentColorectal Neoplasms1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.0375 mg/mLALOGPS
logP-0.01ALOGPS
logP1.23Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.77Chemaxon
pKa (Strongest Basic)0.96Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area183.21 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity124.07 m3·mol-1Chemaxon
Polarizability47.72 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-014i-0009300000-832ec531a81a3db05ec0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-0002900000-df26d308dd195bd1a700
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0029000000-0064354239c9f198dcba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0912300000-85ff21e385fa6df98a55
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-4819100000-305f7c2b5cf8b033e7ba
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fh0-0961200000-35d1198070fb80d5c31b
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]-220.0659858
predicted
DarkChem Lite v0.1.0
[M-H]-198.68834
predicted
DeepCCS 1.0 (2019)
[M+H]+219.2826858
predicted
DarkChem Lite v0.1.0
[M+H]+201.08388
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.0896858
predicted
DarkChem Lite v0.1.0
[M+Na]+207.06691
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:03 / Updated at February 21, 2021 18:53