NAV

LY249543

Identification

Generic Name
LY249543
DrugBank Accession Number
DB04322
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 443.4531
Monoisotopic: 443.180483557
Chemical Formula
C21H25N5O6
Synonyms
Not Available
External IDs
  • LY249543
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-1-tetrahydrofolate synthase, cytoplasmicNot AvailableHumans
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
Not Available
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:43643)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZUQBAQVRAURMCL-WFASDCNBSA-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-/m0/s1
IUPAC Name
(2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid
SMILES
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@@H](CCC3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C2)N1[H]

References

General References
Not Available
PubChem Compound
445072
PubChem Substance
46505154
ChemSpider
392818
ZINC
ZINC000001637602
PDBe Ligand
L24
PDB Entries
1dia / 4m6l / 6ecp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
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
Polarizability43.42 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8266
Blood Brain Barrier-0.6002
Caco-2 permeable-0.8058
P-glycoprotein substrateSubstrate0.6341
P-glycoprotein inhibitor INon-inhibitor0.9624
P-glycoprotein inhibitor IINon-inhibitor0.9862
Renal organic cation transporterNon-inhibitor0.8871
CYP450 2C9 substrateNon-substrate0.8332
CYP450 2D6 substrateNon-substrate0.8122
CYP450 3A4 substrateNon-substrate0.6046
CYP450 1A2 substrateNon-inhibitor0.904
CYP450 2C9 inhibitorNon-inhibitor0.912
CYP450 2D6 inhibitorNon-inhibitor0.954
CYP450 2C19 inhibitorNon-inhibitor0.8983
CYP450 3A4 inhibitorNon-inhibitor0.8842
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9678
Ames testNon AMES toxic0.8385
CarcinogenicityNon-carcinogens0.9544
BiodegradationNot ready biodegradable0.8665
Rat acute toxicity2.3887 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9274
hERG inhibition (predictor II)Non-inhibitor0.6513
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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, Negative (Annotated)Predicted LC-MS/MSsplash10-0zgm-1709300000-a50181f5d2e3b6818f40
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1691000000-0e48ca7549e44f5f1989
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]-195.2678
predicted
DeepCCS 1.0 (2019)
[M+H]+197.66336
predicted
DeepCCS 1.0 (2019)
[M+Na]+203.5759
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. C-1-tetrahydrofolate synthase, cytoplasmic
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Methylenetetrahydrofolate dehydrogenase [nad(p)+] activity
Specific Function
Not Available
Gene Name
MTHFD1
Uniprot ID
P11586
Uniprot Name
C-1-tetrahydrofolate synthase, cytoplasmic
Molecular Weight
101558.37 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52