NAV

LY374571

Identification

Generic Name
LY374571
DrugBank Accession Number
DB02358
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 433.3755
Monoisotopic: 433.134595997
Chemical Formula
C17H19N7O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UC-1-tetrahydrofolate synthase, cytoplasmicNot AvailableHumans
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 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
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Substituents
Amine / Amino acid / Aminopyrimidine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonic acid derivative
show 27 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
hydroxypyrimidine, ureas, aminopyrimidine, N-acyl-L-glutamic acid, amidopyrimidine (CHEBI:43564)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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-{[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)carbamoyl]amino}phenyl)formamido]pentanedioic acid
SMILES
[H]N([H])C1=NC(=O)C(N([H])[H])=C(N([H])C(=O)N([H])C2=CC=C(C=C2)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)N1[H]

References

General References
Not Available
PubChem Compound
445076
PubChem Substance
46505256
ChemSpider
392822
PDBe Ligand
L37
PDB Entries
1dig

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 Solubility0.189 mg/mLALOGPS
logP-0.79ALOGPS
logP-2.7Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)3.45Chemaxon
pKa (Strongest Basic)2.92Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area238.33 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity114.43 m3·mol-1Chemaxon
Polarizability40.03 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/MSsplash10-000i-0090400000-cf4c5360de8458c469ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ql-0309700000-821c264f914bec043cd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-0950000000-d64f5f0e3f664612b09f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0209200000-df2e15abb65464532132
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0940000000-6f6bf1192d6b62c69959
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ff3-3932100000-07add151b12183ea92e5
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]-191.93431
predicted
DeepCCS 1.0 (2019)
[M+H]+194.32988
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.2424
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. C-1-tetrahydrofolate synthase, cytoplasmic
Kind
Protein
Organism
Humans
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. [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 July 02, 2020 13:15