(S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
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Identification
- Generic Name
- (S)-2-((S)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-N-methyl-3-naphtalen-2-yl-propionamide
- DrugBank Accession Number
- DB04724
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 536.6639
Monoisotopic: 536.278741038 - Chemical Formula
- C33H36N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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. View sample adverse effects data in our new Data Library!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 quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Naphthalenes / Alpha amino acids and derivatives / 1,4-diazepanes / Pyridines and derivatives / Fatty amides / Tertiary carboxylic acid amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Azacyclic compounds show 4 more
- Substituents
- 1,4-diazepane / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Diazepane / Fatty acyl show 14 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- quinolines, monocarboxylic acid amide, naphthalenes, diazepanone (CHEBI:43574)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- COVPLULNDBDXTN-KYJUHHDHSA-N
- InChI
- InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
- IUPAC Name
- (2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-[(quinolin-3-yl)methyl]-1,4-diazepan-1-yl]-3-(naphthalen-2-yl)propanamide
- SMILES
- CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N1CCC(=O)N(CC2=CC3=CC=CC=C3N=C2)[C@@H](CC(C)C)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5326914
- PubChem Substance
- 46505747
- ChemSpider
- 4484198
- BindingDB
- 50161067
- ChEMBL
- CHEMBL446435
- ZINC
- ZINC000016051670
- PDBe Ligand
- LA1
- PDB Entries
- 1xuo
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 0.00137 mg/mL ALOGPS logP 4.09 ALOGPS logP 4.29 Chemaxon logS -5.6 ALOGPS pKa (Strongest Acidic) 15.64 Chemaxon pKa (Strongest Basic) 4.18 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.61 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 155.17 m3·mol-1 Chemaxon Polarizability 60.17 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 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 + 0.9201 Blood Brain Barrier - 0.6488 Caco-2 permeable - 0.5881 P-glycoprotein substrate Substrate 0.9117 P-glycoprotein inhibitor I Inhibitor 0.9707 P-glycoprotein inhibitor II Inhibitor 0.6791 Renal organic cation transporter Non-inhibitor 0.6466 CYP450 2C9 substrate Non-substrate 0.8282 CYP450 2D6 substrate Non-substrate 0.7505 CYP450 3A4 substrate Substrate 0.8099 CYP450 1A2 substrate Non-inhibitor 0.6613 CYP450 2C9 inhibitor Non-inhibitor 0.5606 CYP450 2D6 inhibitor Non-inhibitor 0.8803 CYP450 2C19 inhibitor Non-inhibitor 0.5388 CYP450 3A4 inhibitor Non-inhibitor 0.5103 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6748 Ames test Non AMES toxic 0.6915 Carcinogenicity Non-carcinogens 0.9379 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6660 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8971 hERG inhibition (predictor II) Inhibitor 0.6501
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 229.63277 predictedDeepCCS 1.0 (2019) [M+H]+ 231.52818 predictedDeepCCS 1.0 (2019) [M+Na]+ 237.37523 predictedDeepCCS 1.0 (2019)
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
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52