2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
Identification
- Generic Name
- 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
- DrugBank Accession Number
- DB08643
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER (DB08643)
- Weight
- Average: 457.586
Monoisotopic: 457.203527185 - Chemical Formula
- C24H31N3O4S
- 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 UStromelysin-1 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
- Valine and derivatives / Alpha amino acid esters / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Biphenyls and derivatives / Cysteine and derivatives / Phenylmethylamines / Benzylamines / Fatty acid esters / Aralkylamines show 9 more
- Substituents
- Alkylthiol / Alpha-amino acid amide / Alpha-amino acid ester / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Benzenoid show 26 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QFAWBPLETHINFK-UNMCSNQZSA-N
- InChI
- InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
- IUPAC Name
- methyl (2S)-2-{2-[(2R)-2-[({[1,1'-biphenyl]-4-yl}methyl)amino]-3-sulfanylpropanamido]acetamido}-3-methylbutanoate
- SMILES
- [H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369141
- PubChem Substance
- 99445114
- ChemSpider
- 3571842
- ZINC
- ZINC000053683264
- PDBe Ligand
- TR1
- PDB Entries
- 1c3i / 1c8t
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 0.00165 mg/mL ALOGPS logP 3.21 ALOGPS logP 2.67 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 9.97 Chemaxon pKa (Strongest Basic) 7.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 96.53 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 126.61 m3·mol-1 Chemaxon Polarizability 50.36 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8998 Blood Brain Barrier - 0.7866 Caco-2 permeable - 0.7356 P-glycoprotein substrate Substrate 0.7463 P-glycoprotein inhibitor I Inhibitor 0.6986 P-glycoprotein inhibitor II Non-inhibitor 0.9142 Renal organic cation transporter Non-inhibitor 0.9176 CYP450 2C9 substrate Non-substrate 0.806 CYP450 2D6 substrate Non-substrate 0.8305 CYP450 3A4 substrate Substrate 0.5368 CYP450 1A2 substrate Non-inhibitor 0.8817 CYP450 2C9 inhibitor Non-inhibitor 0.7808 CYP450 2D6 inhibitor Non-inhibitor 0.7655 CYP450 2C19 inhibitor Non-inhibitor 0.6418 CYP450 3A4 inhibitor Inhibitor 0.5624 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5155 Ames test Non AMES toxic 0.7714 Carcinogenicity Non-carcinogens 0.8261 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.4053 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.993 hERG inhibition (predictor II) Non-inhibitor 0.5656
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
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 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 September 15, 2010 21:33 / Updated at June 12, 2020 16:52