NAV

LY231514 tetra glu

Identification

Generic Name
LY231514 tetra glu
DrugBank Accession Number
DB02223
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 814.7526
Monoisotopic: 814.276962714
Chemical Formula
C35H42N8O15
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThymidylate synthaseNot 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.
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
PubChem Compound
131704196
PubChem Substance
46508632
ChemSpider
64873357
PDBe Ligand
LYB
PDB Entries
1jtu

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 Solubility0.0492 mg/mLALOGPS
logP-0.4ALOGPS
logP-1.2Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.81Chemaxon
Physiological Charge-5Chemaxon
Hydrogen Acceptor Count18Chemaxon
Hydrogen Donor Count12Chemaxon
Polar Surface Area386.17 Å2Chemaxon
Rotatable Bond Count24Chemaxon
Refractivity193.71 m3·mol-1Chemaxon
Polarizability80.24 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7376
Blood Brain Barrier+0.6834
Caco-2 permeable-0.8087
P-glycoprotein substrateNon-substrate0.5189
P-glycoprotein inhibitor INon-inhibitor0.967
P-glycoprotein inhibitor IINon-inhibitor0.9799
Renal organic cation transporterNon-inhibitor0.8773
CYP450 2C9 substrateNon-substrate0.7722
CYP450 2D6 substrateNon-substrate0.8172
CYP450 3A4 substrateNon-substrate0.6024
CYP450 1A2 substrateNon-inhibitor0.9154
CYP450 2C9 inhibitorNon-inhibitor0.8874
CYP450 2D6 inhibitorNon-inhibitor0.9168
CYP450 2C19 inhibitorNon-inhibitor0.8786
CYP450 3A4 inhibitorNon-inhibitor0.7524
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9448
Ames testNon AMES toxic0.8297
CarcinogenicityNon-carcinogens0.961
BiodegradationNot ready biodegradable0.8733
Rat acute toxicity2.4984 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.945
hERG inhibition (predictor II)Non-inhibitor0.8676
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, Negative (Annotated)Predicted LC-MS/MSsplash10-0udr-0113200900-14bdd03f356c4890c126
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0190000100-ed9410c76049cfedbd66
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ul9-0501053900-e56030d55b40c0eb8bc3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0290011100-912faf2acfb67a240d36
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hh9-0891100000-67661c4d3f8199b44ee1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7w-5914764400-ff3f355f42f5aafa2fe8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-258.14035
predicted
DeepCCS 1.0 (2019)
[M+H]+260.03574
predicted
DeepCCS 1.0 (2019)
[M+Na]+266.1381
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thymidylate 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
  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