LY231514 tetra glu
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Identification
- Generic Name
- LY231514 tetra glu
- DrugBank Accession Number
- DB02223
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 814.7526
Monoisotopic: 814.276962714 - Chemical Formula
- C35H42N8O15
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism 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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Pentacarboxylic acids and derivatives
- Direct Parent
- Pentacarboxylic acids and derivatives
- Alternative Parents
- Glutamic acid and derivatives / N-acyl-alpha amino acids / Hippuric acids / Pyrrolo[2,3-d]pyrimidines / Benzoyl derivatives / Hydroxypyrimidines / Substituted pyrroles / Heteroaromatic compounds / Secondary carboxylic acid amides / Propargyl-type 1,3-dipolar organic compounds show 8 more
- Substituents
- Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxamide group / Carboximidic acid show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DICHBVJYDUDAIQ-QEGIFBSNSA-N
- InChI
- InChI=1S/C35H42N8O15/c36-35-42-28-27(30(50)43-35)18(15-37-28)6-3-16-1-4-17(5-2-16)29(49)41-22(34(57)58)9-13-25(46)39-20(32(53)54)7-11-23(44)38-19(31(51)52)8-12-24(45)40-21(33(55)56)10-14-26(47)48/h1-2,4-5,15,19-22H,3,6-14H2,(H,38,44)(H,39,46)(H,40,45)(H,41,49)(H,47,48)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,36,37,42,43,50)/t19-,20-,21?,22-/m0/s1
- IUPAC Name
- 2-[(4S)-4-[(4S)-4-[(4S)-4-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
- SMILES
- NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jtu
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 0.0492 mg/mL ALOGPS logP -0.4 ALOGPS logP -1.2 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 2.81 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 12 Chemaxon Polar Surface Area 386.17 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 193.71 m3·mol-1 Chemaxon Polarizability 80.24 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 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 + 0.7376 Blood Brain Barrier + 0.6834 Caco-2 permeable - 0.8087 P-glycoprotein substrate Non-substrate 0.5189 P-glycoprotein inhibitor I Non-inhibitor 0.967 P-glycoprotein inhibitor II Non-inhibitor 0.9799 Renal organic cation transporter Non-inhibitor 0.8773 CYP450 2C9 substrate Non-substrate 0.7722 CYP450 2D6 substrate Non-substrate 0.8172 CYP450 3A4 substrate Non-substrate 0.6024 CYP450 1A2 substrate Non-inhibitor 0.9154 CYP450 2C9 inhibitor Non-inhibitor 0.8874 CYP450 2D6 inhibitor Non-inhibitor 0.9168 CYP450 2C19 inhibitor Non-inhibitor 0.8786 CYP450 3A4 inhibitor Non-inhibitor 0.7524 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9448 Ames test Non AMES toxic 0.8297 Carcinogenicity Non-carcinogens 0.961 Biodegradation Not ready biodegradable 0.8733 Rat acute toxicity 2.4984 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.945 hERG inhibition (predictor II) Non-inhibitor 0.8676
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.14035 predictedDeepCCS 1.0 (2019) [M+H]+ 260.03574 predictedDeepCCS 1.0 (2019) [M+Na]+ 266.1381 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThymidylate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Thymidylate synthase activity
- Specific Function
- Provides the sole de novo source of dTMP for DNA biosynthesis. This protein also binds to its mRNA thus repressing its own translation.
- 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 June 12, 2020 16:52