Lometrexol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Lometrexol
DrugBank Accession Number
DB12769
Background

Lometrexol has been used in trials studying the treatment of Lung Cancer, Drug/Agent Toxicity by Tissue/Organ, and Unspecified Adult Solid Tumor, Protocol Specific.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 443.4531
Monoisotopic: 443.180483557
Chemical Formula
C21H25N5O6
Synonyms
  • Lometrexol
  • Lometrexolum
External IDs
  • LY-264618
  • LY264618

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydrofolate reductaseNot AvailableEscherichia coli (strain K12)
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.
DrugInteraction
AcetazolamideThe therapeutic efficacy of Lometrexol can be increased when used in combination with Acetazolamide.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Lometrexol is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Lometrexol is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Lometrexol is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Lometrexol is combined with Benzyl alcohol.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Lometrexol sodiumUS81N1145T120408-07-3SVJSWELRJWVPQD-KJWOGLQMSA-L

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
Hippuric acids / N-acyl-alpha amino acids / Pyridopyrimidines / Benzoyl derivatives / Pyrimidones / Secondary alkylarylamines / Aminopyrimidines and derivatives / Pyridines and derivatives / Dicarboxylic acids and derivatives / Vinylogous amides
show 10 more
Substituents
Amine / Amino acid / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group
show 27 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pyridopyrimidine, N-acyl-L-glutamic acid (CHEBI:41816)
Affected organisms
Not Available

Chemical Identifiers

UNII
6P3AVY8A7Q
CAS number
106400-81-1
InChI Key
ZUQBAQVRAURMCL-DOMZBBRYSA-N
InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
IUPAC Name
(2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid
SMILES
NC1=NC(=O)C2=C(NC[C@H](CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1

References

General References
Not Available
PubChem Compound
148138
PubChem Substance
347828954
ChemSpider
130593
BindingDB
22590
ChEMBL
CHEMBL34412
ZINC
ZINC000008577213
PDBe Ligand
DDF
PDB Entries
1dyj / 1rc4 / 1rx4 / 1rx5 / 1rx6 / 5cc9 / 5ccc / 6qvg

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
2Unknown StatusTreatmentLung Cancer1somestatusstop reasonjust information to hide
1Unknown StatusTreatmentDrug/Agent Toxicity by Tissue/Organ / Unspecified Adult Solid Tumor, Protocol Specific1somestatusstop reasonjust information to hide

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 Solubility0.0911 mg/mLALOGPS
logP0.75ALOGPS
logP-1Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.03Chemaxon
pKa (Strongest Basic)4.75Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area183.21 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity122 m3·mol-1Chemaxon
Polarizability45.15 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0002-0090600000-8fc75fe811937614d364
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-0001900000-9e9218850b48418534bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1691000000-0e48ca7549e44f5f1989
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgm-1709300000-a50181f5d2e3b6818f40
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1493000000-417c2f173e8972d02ff7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2903100000-da010b602d1c22d2315d
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]-195.03891
predicted
DeepCCS 1.0 (2019)
[M+H]+197.43446
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.347
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Nadp binding
Specific Function
Key enzyme in folate metabolism. Catalyzes an essential reaction for de novo glycine and purine synthesis, and for DNA precursor synthesis.
Gene Name
folA
Uniprot ID
P0ABQ4
Uniprot Name
Dihydrofolate reductase
Molecular Weight
17999.21 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at October 21, 2016 00:08 / Updated at February 21, 2021 18:53