Identification
- Generic Name
- SP4160
- DrugBank Accession Number
- DB02555
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for SP4160 (DB02555)
- Weight
- Average: 685.644
Monoisotopic: 684.270607286 - Chemical Formula
- C33H42Cl2N8O4
- 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 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.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 / Acetanilides / N-acetylarylamines / N-acylpiperidines / Dichlorobenzenes / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers show 15 more
- Substituents
- 1,2-dichlorobenzene / Acetamide / Acetanilide / Alkyl aryl ether / Alpha-amino acid amide / Anilide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle show 38 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- guanidines, dichlorobenzene, D-leucine derivative, pyrazolylpiperidine (CHEBI:47418)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VCXMTWSYQSVWRK-AREMUKBSSA-N
- InChI
- InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
- IUPAC Name
- (2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide
- SMILES
- CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 656989
- PubChem Substance
- 46506770
- ChemSpider
- 571220
- ZINC
- ZINC000053683837
- PDBe Ligand
- FRI
- PDB Entries
- 1qvn
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 0.00616 mg/mL ALOGPS logP 4.72 ALOGPS logP 3.41 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 12.79 Chemaxon pKa (Strongest Basic) 10.6 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 169.96 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 194.97 m3·mol-1 Chemaxon Polarizability 72.99 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 + 0.9966 Blood Brain Barrier + 0.5 Caco-2 permeable - 0.666 P-glycoprotein substrate Substrate 0.8237 P-glycoprotein inhibitor I Inhibitor 0.5924 P-glycoprotein inhibitor II Inhibitor 0.7631 Renal organic cation transporter Inhibitor 0.5231 CYP450 2C9 substrate Non-substrate 0.8524 CYP450 2D6 substrate Non-substrate 0.8085 CYP450 3A4 substrate Substrate 0.7779 CYP450 1A2 substrate Non-inhibitor 0.8204 CYP450 2C9 inhibitor Non-inhibitor 0.6484 CYP450 2D6 inhibitor Non-inhibitor 0.8546 CYP450 2C19 inhibitor Non-inhibitor 0.5357 CYP450 3A4 inhibitor Inhibitor 0.6503 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8248 Ames test Non AMES toxic 0.5132 Carcinogenicity Non-carcinogens 0.7175 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6710 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7331 hERG inhibition (predictor II) Inhibitor 0.7774
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
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