Furoyl-Leucine

Identification

Generic Name
Furoyl-Leucine
DrugBank Accession Number
DB02215
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 225.2411
Monoisotopic: 225.100107973
Chemical Formula
C11H15NO4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDisintegrin and metalloproteinase domain-containing protein 28Not 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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
Leucine and derivatives
Alternative Parents
N-acyl-alpha amino acids / Furoic acid and derivatives / 2-heteroaryl carboxamides / Heteroaromatic compounds / Secondary carboxylic acid amides / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
2-heteroaryl carboxamide / Aromatic heteromonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid / Furan / Furoic acid or derivatives / Heteroaromatic compound / Hydrocarbon derivative / Leucine or derivatives
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
L-leucine derivative (CHEBI:42477)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LXBURZIESWDWIV-QMMMGPOBSA-N
InChI
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-[(furan-2-yl)formamido]-4-methylpentanoic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O

References

General References
Not Available
PubChem Compound
774282
PubChem Substance
46505590
ChemSpider
676848
ZINC
ZINC000000260476
PDBe Ligand
FLE
PDB Entries
3dsl

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 Solubility0.32 mg/mLALOGPS
logP1.5ALOGPS
logP1.41Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)3.9Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area79.54 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity56.68 m3·mol-1Chemaxon
Polarizability23.16 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9094
Blood Brain Barrier+0.7172
Caco-2 permeable-0.7544
P-glycoprotein substrateNon-substrate0.5531
P-glycoprotein inhibitor INon-inhibitor0.8767
P-glycoprotein inhibitor IINon-inhibitor0.8061
Renal organic cation transporterNon-inhibitor0.9656
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.7991
CYP450 3A4 substrateNon-substrate0.5474
CYP450 1A2 substrateNon-inhibitor0.9277
CYP450 2C9 inhibitorNon-inhibitor0.8592
CYP450 2D6 inhibitorNon-inhibitor0.9485
CYP450 2C19 inhibitorNon-inhibitor0.9077
CYP450 3A4 inhibitorNon-inhibitor0.9854
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.955
Ames testNon AMES toxic0.8666
CarcinogenicityNon-carcinogens0.908
BiodegradationReady biodegradable0.8365
Rat acute toxicity2.0619 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9976
hERG inhibition (predictor II)Non-inhibitor0.9737
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0002-9100000000-38252ba980152e195333
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-5970000000-2dae275eadd538d5112b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2910000000-018f644e38cb02a4e758
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-045b12f0980c245d6d08
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9800000000-ac555b5939fb862677e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-8588f8d6824e722a2430
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-a4a4fc92ea728f0e6e9e
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]-157.91794
predicted
DeepCCS 1.0 (2019)
[M+H]+160.31349
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.27032
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
May play a role in the adhesive and proteolytic events that occur during lymphocyte emigration or may function in ectodomain shedding of lymphocyte surface target proteins, such as FASL and CD40L. ...
Gene Name
ADAM28
Uniprot ID
Q9UKQ2
Uniprot Name
Disintegrin and metalloproteinase domain-containing protein 28
Molecular Weight
87147.04 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52