NAV

LY341770

Identification

Generic Name
LY341770
DrugBank Accession Number
DB03038
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 451.4386
Monoisotopic: 451.171650205
Chemical Formula
C20H21N9O4
Synonyms
Not Available
External IDs
  • LY 341770
  • LY-341770
  • LY341770
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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 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
PubChem Compound
446552
PubChem Substance
46508623
ChemSpider
393875
ZINC
ZINC000009682931
PDBe Ligand
LY3
PDB Entries
1jtq

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 Solubility0.0685 mg/mLALOGPS
logP0.64ALOGPS
logP1.54Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.26Chemaxon
pKa (Strongest Basic)2.41Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area204.13 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity119.44 m3·mol-1Chemaxon
Polarizability44.05 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6958
Blood Brain Barrier+0.7138
Caco-2 permeable-0.7201
P-glycoprotein substrateSubstrate0.5725
P-glycoprotein inhibitor INon-inhibitor0.9635
P-glycoprotein inhibitor IINon-inhibitor0.9951
Renal organic cation transporterNon-inhibitor0.9062
CYP450 2C9 substrateNon-substrate0.792
CYP450 2D6 substrateNon-substrate0.8187
CYP450 3A4 substrateNon-substrate0.6287
CYP450 1A2 substrateNon-inhibitor0.8635
CYP450 2C9 inhibitorNon-inhibitor0.8242
CYP450 2D6 inhibitorNon-inhibitor0.8439
CYP450 2C19 inhibitorNon-inhibitor0.8807
CYP450 3A4 inhibitorNon-inhibitor0.706
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.878
Ames testNon AMES toxic0.7003
CarcinogenicityNon-carcinogens0.9359
BiodegradationNot ready biodegradable0.9561
Rat acute toxicity2.5351 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8701
hERG inhibition (predictor II)Non-inhibitor0.8357
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/MSsplash10-0udi-0100900000-9cdbd1843f1729a0ba3a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0002900000-9c6aff6bb6a74a666ed5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-0320900000-81e0789276b76e5398cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-114i-1506900000-bf17f4ce2388e6424d90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0950000000-ccdf52daa2ec99aef82e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06rx-4954400000-4845417f1035ea5dbe30
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]-194.17943
predicted
DeepCCS 1.0 (2019)
[M+H]+196.575
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.4875
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