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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyLY249543
Identification
- Name
- LY249543
- Accession Number
- DB04322 (EXPT01990)
- Type
- Small Molecule
- Groups
- Experimental
- Description
- Not Available
- Structure
Structure for LY249543 (DB04322)
- Synonyms
- Not Available
- External IDs
- LY249543
- Categories
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 443.4531
Monoisotopic: 443.180483557 - Chemical Formula
- C21H25N5O6
- 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]
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UC-1-tetrahydrofolate synthase, cytoplasmic Not Available Humans - 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
- Toxicity
- Not Available
- Affected organisms
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445072
- PubChem Substance
- 46505154
- ChemSpider
- 392818
- ZINC
- ZINC000001637602
- PDBe Ligand
- L24
- PDB Entries
- 1dia / 4m6l / 6ecp
Clinical Trials
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
Property Value Source Water Solubility 0.0911 mg/mL ALOGPS logP 0.75 ALOGPS logP -1 ChemAxon logS -3.7 ALOGPS pKa (Strongest Acidic) 3.03 ChemAxon pKa (Strongest Basic) 4.75 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 10 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 183.21 Å2 ChemAxon Rotatable Bond Count 9 ChemAxon Refractivity 122 m3·mol-1 ChemAxon Polarizability 43.42 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.8266 Blood Brain Barrier - 0.6002 Caco-2 permeable - 0.8058 P-glycoprotein substrate Substrate 0.6341 P-glycoprotein inhibitor I Non-inhibitor 0.9624 P-glycoprotein inhibitor II Non-inhibitor 0.9862 Renal organic cation transporter Non-inhibitor 0.8871 CYP450 2C9 substrate Non-substrate 0.8332 CYP450 2D6 substrate Non-substrate 0.8122 CYP450 3A4 substrate Non-substrate 0.6046 CYP450 1A2 substrate Non-inhibitor 0.904 CYP450 2C9 inhibitor Non-inhibitor 0.912 CYP450 2D6 inhibitor Non-inhibitor 0.954 CYP450 2C19 inhibitor Non-inhibitor 0.8983 CYP450 3A4 inhibitor Non-inhibitor 0.8842 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9678 Ames test Non AMES toxic 0.8385 Carcinogenicity Non-carcinogens 0.9544 Biodegradation Not ready biodegradable 0.8665 Rat acute toxicity 2.3887 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9274 hERG inhibition (predictor II) Non-inhibitor 0.6513
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- 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
- Glutamic acid or derivatives / Hippuric acid or derivatives / Hippuric acid / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / Pyridopyrimidine / Benzoic acid or derivatives / Benzamide / Benzoyl / Secondary aliphatic/aromatic amine show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyridopyrimidine, N-acyl-L-glutamic acid (CHEBI:43643)
Targets
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- 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. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on March 01, 2020 19:21
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