Identification
- Generic Name
- 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide
- DrugBank Accession Number
- DB04278
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[2-(2-Cyclohexyl-2-guanidino-acetylamino)-acetylamino]-N-(3-mercapto-propyl)-propionamide (DB04278)
- Weight
- Average: 400.539
Monoisotopic: 400.22565961 - Chemical Formula
- C17H32N6O3S
- Synonyms
- N-{(2R)-2-Cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-N-(3-sulfanylpropyl)-L-alaninamide
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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Oligopeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / Secondary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Alkylthiols / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alanine or derivatives / Aliphatic homomonocyclic compound / Alkylthiol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Carbonyl group / Carboxamide group / Carboximidamide / Guanidine show 12 more
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YLLNYDDZOMCFDE-SMDDNHRTSA-N
- InChI
- InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1
- IUPAC Name
- (2S)-2-{2-[(2R)-2-cyclohexyl-2-[(diaminomethylidene)amino]acetamido]acetamido}-N-(3-sulfanylpropyl)propanamide
- SMILES
- [H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N([H])[C@@H](C)C(=O)N([H])CCCS)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5496715
- PubChem Substance
- 46505946
- ChemSpider
- 4593463
- ZINC
- ZINC000015677257
- PDBe Ligand
- NMP
- PDB Entries
- 1m4b
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 0.0543 mg/mL ALOGPS logP 0.83 ALOGPS logP -0.63 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.05 Chemaxon pKa (Strongest Basic) 10.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 151.7 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 105.92 m3·mol-1 Chemaxon Polarizability 43.87 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8853 Blood Brain Barrier + 0.5589 Caco-2 permeable - 0.6852 P-glycoprotein substrate Substrate 0.7233 P-glycoprotein inhibitor I Non-inhibitor 0.777 P-glycoprotein inhibitor II Non-inhibitor 0.9396 Renal organic cation transporter Non-inhibitor 0.7314 CYP450 2C9 substrate Non-substrate 0.8112 CYP450 2D6 substrate Non-substrate 0.7367 CYP450 3A4 substrate Non-substrate 0.7214 CYP450 1A2 substrate Non-inhibitor 0.8708 CYP450 2C9 inhibitor Non-inhibitor 0.8021 CYP450 2D6 inhibitor Non-inhibitor 0.8694 CYP450 2C19 inhibitor Non-inhibitor 0.8029 CYP450 3A4 inhibitor Non-inhibitor 0.778 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9447 Ames test Non AMES toxic 0.5436 Carcinogenicity Non-carcinogens 0.9178 Biodegradation Not ready biodegradable 0.9561 Rat acute toxicity 2.2883 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.923 hERG inhibition (predictor II) Non-inhibitor 0.8331
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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- 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 June 12, 2020 16:52