LFA703
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Identification
- Generic Name
- LFA703
- DrugBank Accession Number
- DB03932
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 603.7881
Monoisotopic: 603.355988305 - Chemical Formula
- C37H49NO6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UIntegrin alpha-L Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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
- ZT4887FB5E
- 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
- External Links
- PubChem Compound
- 449169
- PubChem Substance
- 46504607
- ChemSpider
- 395776
- ZINC
- ZINC000003993474
- PDBe Ligand
- AAY
- PDB Entries
- 1xdd
Clinical Trials
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
Property Value Source Water Solubility 0.00152 mg/mL ALOGPS logP 5.51 ALOGPS logP 5.19 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 14.62 Chemaxon pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 96.3 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 174.37 m3·mol-1 Chemaxon Polarizability 68.05 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8102 Blood Brain Barrier + 0.5485 Caco-2 permeable - 0.5432 P-glycoprotein substrate Substrate 0.8663 P-glycoprotein inhibitor I Non-inhibitor 0.6283 P-glycoprotein inhibitor II Inhibitor 0.5377 Renal organic cation transporter Non-inhibitor 0.6871 CYP450 2C9 substrate Non-substrate 0.851 CYP450 2D6 substrate Non-substrate 0.8161 CYP450 3A4 substrate Substrate 0.7615 CYP450 1A2 substrate Non-inhibitor 0.7023 CYP450 2C9 inhibitor Non-inhibitor 0.8567 CYP450 2D6 inhibitor Non-inhibitor 0.8536 CYP450 2C19 inhibitor Non-inhibitor 0.7819 CYP450 3A4 inhibitor Inhibitor 0.6508 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7378 Ames test Non AMES toxic 0.6601 Carcinogenicity Non-carcinogens 0.9021 Biodegradation Not ready biodegradable 0.5732 Rat acute toxicity 2.7841 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8512 hERG inhibition (predictor II) Inhibitor 0.5889
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsIntegrin alpha-L
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52