LY374571

Identification

Name
LY374571
Accession Number
DB02358  (EXPT01992)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 433.3755
Monoisotopic: 433.134595997
Chemical Formula
C17H19N7O7
InChI Key
SZHRIPFGZWWRKW-VIFPVBQESA-N
InChI
InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1
IUPAC Name
(2S)-2-[(4-{[(5-amino-6-hydroxy-2-imino-2,3-dihydropyrimidin-4-yl)-C-hydroxycarbonimidoyl]amino}phenyl)formamido]pentanedioic acid
SMILES
[H][[email protected]@](CCC(O)=O)(NC(=O)C1=CC=C(NC(O)=NC2=C(N)C(O)=NC(=N)N2)C=C1)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UC-1-tetrahydrofolate synthase, cytoplasmicNot AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
445076
PubChem Substance
46505256
ChemSpider
392822
HET
L37
PDB Entries
1dig

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0855 mg/mLALOGPS
logP-1ALOGPS
logP-2.1ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)-4ChemAxon
pKa (Strongest Basic)13.01ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area242.81 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity125.97 m3·mol-1ChemAxon
Polarizability41.28 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.7599
Blood Brain Barrier-0.67
Caco-2 permeable-0.7654
P-glycoprotein substrateSubstrate0.5697
P-glycoprotein inhibitor INon-inhibitor0.9592
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.9242
CYP450 2C9 substrateNon-substrate0.7256
CYP450 2D6 substrateNon-substrate0.8345
CYP450 3A4 substrateNon-substrate0.6608
CYP450 1A2 substrateNon-inhibitor0.9132
CYP450 2C9 inhibitorNon-inhibitor0.9314
CYP450 2D6 inhibitorNon-inhibitor0.9423
CYP450 2C19 inhibitorNon-inhibitor0.9289
CYP450 3A4 inhibitorNon-inhibitor0.938
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9762
Ames testNon AMES toxic0.84
CarcinogenicityNon-carcinogens0.9563
BiodegradationNot ready biodegradable0.908
Rat acute toxicity2.4119 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9589
hERG inhibition (predictor II)Non-inhibitor0.8562
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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
N-acyl-alpha amino acids / Hippuric acids / N-phenylureas / Benzoyl derivatives / Pyrimidones / Aminopyrimidines and derivatives / Hydropyrimidines / Dicarboxylic acids and derivatives / Vinylogous amides / Heteroaromatic compounds
show 10 more
Substituents
Glutamic acid or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / Hippuric acid / Hippuric acid or derivatives / N-phenylurea / Benzamide / Benzoic acid or derivatives / Benzoyl / Pyrimidone
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
hydroxypyrimidine, ureas, aminopyrimidine, N-acyl-L-glutamic acid, amidopyrimidine (CHEBI:43564)

Targets

Kind
Protein
Organism
Human
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
  1. 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]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:56