LFA703

Identification

Generic Name
LFA703
DrugBank Accession Number
DB03932
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 603.7881
Monoisotopic: 603.355988305
Chemical Formula
C37H49NO6
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:
Machine Learning
Data Science
Drug Discovery
Accelerate your drug discovery research with our fully connected ADMET dataset
Learn more
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
With our commercial data, access important information on dangerous risks, contraindications, and adverse effects.
Learn more
Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIntegrin alpha-LNot 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
Medicalerrors
Reduce medical errors
and improve treatment outcomes with our comprehensive & structured data on drug adverse effects.
Learn more
Reduce medical errors & improve treatment outcomes with our adverse effects data
Learn more
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 naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Alkaloids and derivatives / Anisoles / Piperidinones / Alkyl aryl ethers / Fatty acid esters / Delta lactams / Tertiary carboxylic acid amides / Secondary alcohols / Carboxylic acid esters / Azacyclic compounds
show 8 more
Substituents
Alcohol / Alkaloid or derivatives / Alkyl aryl ether / Anisole / Aromatic alcohol / Aromatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
fatty acid ester, naphthalenes, piperidones (CHEBI:40482)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WPVRNXUYVXQXPY-YFAYRSKXSA-N
InChI
InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34-,36-/m0/s1
IUPAC Name
(1S,3R,7S,8S,8aR)-8-{2-[(2S,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-methoxynaphthalen-2-yl]methyl}-6-oxopiperidin-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate
SMILES
[H][C@](C)(CC)C(=O)O[C@@]1([H])C[C@@]([H])(C)C=C2C=C[C@]([H])(C)[C@]([H])(CC[C@@]3([H])C[C@@]([H])(O)CC(=O)N3CC3=CC4=C(C=C3)C(CO)=C(OC)C=C4)[C@@]12[H]

References

General References
Not Available
PubChem Compound
449169
PubChem Substance
46504607
ChemSpider
395776
ZINC
ZINC000003993474
PDBe Ligand
AAY
PDB Entries
1xdd

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 Solubility0.00152 mg/mLALOGPS
logP5.51ALOGPS
logP5.19ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.3 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity174.37 m3·mol-1ChemAxon
Polarizability68.05 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8102
Blood Brain Barrier+0.5485
Caco-2 permeable-0.5432
P-glycoprotein substrateSubstrate0.8663
P-glycoprotein inhibitor INon-inhibitor0.6283
P-glycoprotein inhibitor IIInhibitor0.5377
Renal organic cation transporterNon-inhibitor0.6871
CYP450 2C9 substrateNon-substrate0.851
CYP450 2D6 substrateNon-substrate0.8161
CYP450 3A4 substrateSubstrate0.7615
CYP450 1A2 substrateNon-inhibitor0.7023
CYP450 2C9 inhibitorNon-inhibitor0.8567
CYP450 2D6 inhibitorNon-inhibitor0.8536
CYP450 2C19 inhibitorNon-inhibitor0.7819
CYP450 3A4 inhibitorInhibitor0.6508
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7378
Ames testNon AMES toxic0.6601
CarcinogenicityNon-carcinogens0.9021
BiodegradationNot ready biodegradable0.5732
Rat acute toxicity2.7841 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8512
hERG inhibition (predictor II)Inhibitor0.5889
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

Targets

Drugtargets
Accelerate your drug discovery research
with our fully connected ADMET & drug target dataset.
Learn more
Accelerate your drug discovery research with our ADMET & drug target dataset
Learn more
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Integrin alpha-L/beta-2 is a receptor for ICAM1, ICAM2, ICAM3 and ICAM4. It is involved in a variety of immune phenomena including leukocyte-endothelial cell interaction, cytotoxic T-cell mediated ...
Gene Name
ITGAL
Uniprot ID
P20701
Uniprot Name
Integrin alpha-L
Molecular Weight
128768.495 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52