LY341770
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Overview
- DrugBank ID
- DB03038
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
- Thymidylate synthase (Yeast)Inhibitor
- Thymidylate synthase (Yeast)
Identification
- Generic Name
- LY341770
- DrugBank Accession Number
- DB03038
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 451.4386
Monoisotopic: 451.171650205 - Chemical Formula
- C20H21N9O4
- Synonyms
- Not Available
- External IDs
- LY 341770
- LY-341770
- LY341770
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AThymidylate synthase inhibitorYeast UThymidylate synthase Not Available Escherichia 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
- 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Pyrrolo[2,3-d]pyrimidines / Benzoyl derivatives / Aminopyrimidines and derivatives / Pyrimidones / Substituted pyrroles / Tetrazoles / Heteroaromatic compounds / Vinylogous amides / Amino acids show 9 more
- Substituents
- Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzoyl / Carbonyl group show 26 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monocarboxylic acid, pyrrolopyrimidine (CHEBI:43831)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MXAFDBCLWLMXSI-ZDUSSCGKSA-N
- InChI
- InChI=1S/C20H21N9O4/c21-20-24-16-15(18(31)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(30)23-13(19(32)33)7-8-14-26-28-29-27-14/h1-2,4-5,9,13H,3,6-8H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)/t13-/m0/s1
- IUPAC Name
- (2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-(2H-1,2,3,4-tetrazol-5-yl)butanoic acid
- SMILES
- [H]N([H])C1=NC(=O)C2=C(N([H])C=C2CCC2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC2=NN([H])N=N2)C(O)=O)N1[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446552
- PubChem Substance
- 46508623
- ChemSpider
- 393875
- ZINC
- ZINC000009682931
- PDBe Ligand
- LY3
- PDB Entries
- 1jtq
Clinical Trials
- Clinical Trials
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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 0.0685 mg/mL ALOGPS logP 0.64 ALOGPS logP 1.54 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon pKa (Strongest Basic) 2.41 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 204.13 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 119.44 m3·mol-1 Chemaxon Polarizability 44.05 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.6958 Blood Brain Barrier + 0.7138 Caco-2 permeable - 0.7201 P-glycoprotein substrate Substrate 0.5725 P-glycoprotein inhibitor I Non-inhibitor 0.9635 P-glycoprotein inhibitor II Non-inhibitor 0.9951 Renal organic cation transporter Non-inhibitor 0.9062 CYP450 2C9 substrate Non-substrate 0.792 CYP450 2D6 substrate Non-substrate 0.8187 CYP450 3A4 substrate Non-substrate 0.6287 CYP450 1A2 substrate Non-inhibitor 0.8635 CYP450 2C9 inhibitor Non-inhibitor 0.8242 CYP450 2D6 inhibitor Non-inhibitor 0.8439 CYP450 2C19 inhibitor Non-inhibitor 0.8807 CYP450 3A4 inhibitor Non-inhibitor 0.706 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.878 Ames test Non AMES toxic 0.7003 Carcinogenicity Non-carcinogens 0.9359 Biodegradation Not ready biodegradable 0.9561 Rat acute toxicity 2.5351 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8701 hERG inhibition (predictor II) Non-inhibitor 0.8357
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0100900000-9cdbd1843f1729a0ba3a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0002900000-9c6aff6bb6a74a666ed5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-0320900000-81e0789276b76e5398cb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-114i-1506900000-bf17f4ce2388e6424d90 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0950000000-ccdf52daa2ec99aef82e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06rx-4954400000-4845417f1035ea5dbe30 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]- 194.17943 predictedDeepCCS 1.0 (2019) [M+H]+ 196.575 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.4875 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Not Available
- Specific Function
- FMN binding
- Gene Name
- TMP1
- Uniprot ID
- P12461
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 35996.01 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reductive methylation of 2'-deoxyuridine-5'-monophosphate (dUMP) to 2'-deoxythymidine-5'-monophosphate (dTMP) while utilizing 5,10-methylenetetrahydrofolate (mTHF) as the methyl donor and reductant in the reaction, yielding dihydrofolate (DHF) as a by-product (PubMed:2223754, PubMed:3286637, PubMed:9826509). This enzymatic reaction provides an intracellular de novo source of dTMP, an essential precursor for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation (PubMed:7708505).
- Specific Function
- magnesium ion binding
- Gene Name
- thyA
- Uniprot ID
- P0A884
- Uniprot Name
- Thymidylate synthase
- Molecular Weight
- 30479.475 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22