N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide
Identification
- Generic Name
- N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide
- DrugBank Accession Number
- DB02581
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N(2)-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide (DB02581)
- Weight
- Average: 662.564
Monoisotopic: 661.218237365 - Chemical Formula
- C30H37Cl2N7O6
- Synonyms
- Not Available
- External IDs
- SP-4206
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UInterleukin-2 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 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 and derivatives / Alpha amino acid amides / Phenylpyrazoles / N-acylpiperidines / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Furoic acids / Alkyl aryl ethers / Aryl chlorides show 16 more
- Substituents
- 1,2-dichlorobenzene / Alkyl aryl ether / Alpha-amino acid amide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenoid / Carbonyl group show 39 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- glycine derivative, guanidines, dichlorobenzene, D-leucine derivative, pyrazolylpiperidine, furoic acid (CHEBI:47417)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VNZHOIDQBPFEJU-OAQYLSRUSA-N
- InChI
- InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
- IUPAC Name
- 5-({4-[5-(1-{2-[(2R)-2-carbamimidamido-4-methylpentanamido]acetyl}piperidin-4-yl)-1-methyl-1H-pyrazol-3-yl]-2,3-dichlorophenoxy}methyl)furan-2-carboxylic acid
- SMILES
- CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=CC=C(OCC2=CC=C(O2)C(O)=O)C(Cl)=C1Cl
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288251
- PubChem Substance
- 46505835
- ChemSpider
- 4450452
- ChEBI
- 47417
- ChEMBL
- CHEMBL429852
- ZINC
- ZINC000003990365
- PDBe Ligand
- FRH
- PDB Entries
- 1py2
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 0.0718 mg/mL ALOGPS logP 3.38 ALOGPS logP 1.22 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.13 Chemaxon pKa (Strongest Basic) 11.36 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 188.8 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 189.92 m3·mol-1 Chemaxon Polarizability 69.86 Å3 Chemaxon Number of Rings 4 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 + 0.9515 Blood Brain Barrier - 0.9616 Caco-2 permeable - 0.6777 P-glycoprotein substrate Substrate 0.8891 P-glycoprotein inhibitor I Non-inhibitor 0.6239 P-glycoprotein inhibitor II Non-inhibitor 0.7247 Renal organic cation transporter Non-inhibitor 0.7189 CYP450 2C9 substrate Non-substrate 0.8619 CYP450 2D6 substrate Non-substrate 0.8248 CYP450 3A4 substrate Substrate 0.7215 CYP450 1A2 substrate Non-inhibitor 0.7541 CYP450 2C9 inhibitor Non-inhibitor 0.6629 CYP450 2D6 inhibitor Non-inhibitor 0.8345 CYP450 2C19 inhibitor Non-inhibitor 0.6722 CYP450 3A4 inhibitor Inhibitor 0.6094 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9099 Ames test Non AMES toxic 0.5529 Carcinogenicity Non-carcinogens 0.7289 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6809 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9261 hERG inhibition (predictor II) Inhibitor 0.7198
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 230.1916 predictedDeepCCS 1.0 (2019) [M+H]+ 232.03781 predictedDeepCCS 1.0 (2019) [M+Na]+ 237.77821 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Kinase activator activity
- Specific Function
- Produced by T-cells in response to antigenic or mitogenic stimulation, this protein is required for T-cell proliferation and other activities crucial to regulation of the immune response. Can stimu...
- Gene Name
- IL2
- Uniprot ID
- P60568
- Uniprot Name
- Interleukin-2
- Molecular Weight
- 17627.52 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 August 01, 2020 13:43