4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium
Identification
- Generic Name
- 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium
- DrugBank Accession Number
- DB04276
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-[[(2S)-2-[[(2S)-3-Carboxy-2-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]butyl-(diaminomethylidene)azanium (DB04276)
- Weight
- Average: 360.4292
Monoisotopic: 360.224694095 - Chemical Formula
- C15H30N5O5
- 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 UNPQTN specific sortase B Not Available Staphylococcus aureus (strain MW2) UCalpain-1 catalytic subunit 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 / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Branched fatty acids / Hydroxy fatty acids / N-acyl amines / Secondary carboxylic acid amides / Secondary alcohols / Guanidines show 8 more
- Substituents
- Alcohol / Aliphatic acyclic compound / Alpha-amino acid amide / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxamide group / Carboximidamide / Carboxylic acid / Fatty acid show 20 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QPQNJAXBPHVASB-QWRGUYRKSA-O
- InChI
- InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
- IUPAC Name
- {4-[(2S)-2-[(2S)-3-carboxy-2-hydroxypropanamido]-4-methylpentanamido]butyl}(diaminomethylidene)azanium
- SMILES
- CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCC[NH+]=C(N)N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1aec / 1atk / 1cv8 / 1meg / 1qx6 / 1tlo / 2bdz / 2pre / 2uzj / 3bcn … show 14 more
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 0.52 mg/mL ALOGPS logP -0.05 ALOGPS logP -3.2 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.95 Chemaxon pKa (Strongest Basic) 11.28 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 181.74 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 101.66 m3·mol-1 Chemaxon Polarizability 38.57 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 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 - 0.9491 Blood Brain Barrier - 0.7364 Caco-2 permeable - 0.7178 P-glycoprotein substrate Substrate 0.7631 P-glycoprotein inhibitor I Non-inhibitor 0.879 P-glycoprotein inhibitor II Non-inhibitor 0.8645 Renal organic cation transporter Non-inhibitor 0.9042 CYP450 2C9 substrate Non-substrate 0.8484 CYP450 2D6 substrate Non-substrate 0.7866 CYP450 3A4 substrate Non-substrate 0.6118 CYP450 1A2 substrate Non-inhibitor 0.8623 CYP450 2C9 inhibitor Non-inhibitor 0.8332 CYP450 2D6 inhibitor Non-inhibitor 0.8841 CYP450 2C19 inhibitor Non-inhibitor 0.7922 CYP450 3A4 inhibitor Non-inhibitor 0.9403 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9865 Ames test Non AMES toxic 0.6456 Carcinogenicity Non-carcinogens 0.8913 Biodegradation Ready biodegradable 0.7459 Rat acute toxicity 2.4411 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9851 hERG inhibition (predictor II) Non-inhibitor 0.9292
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available 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
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- srtB
- Uniprot ID
- A0A0H3JWX6
- Uniprot Name
- NPQTN specific sortase B
- Molecular Weight
- 29105.235 Da
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Calcium-dependent cysteine-type endopeptidase activity
- Specific Function
- Calcium-regulated non-lysosomal thiol-protease which catalyze limited proteolysis of substrates involved in cytoskeletal remodeling and signal transduction.
- Gene Name
- CAPN1
- Uniprot ID
- P07384
- Uniprot Name
- Calpain-1 catalytic subunit
- Molecular Weight
- 81889.325 Da
References
- 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