Identification
- Generic Name
- 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide
- DrugBank Accession Number
- DB07390
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-[3-(5-Mercapto-[1,3,4]thiadiazol-2-yl)-ureido]-N-methyl-3-phenyl-propionamide (DB07390)
- Weight
- Average: 337.421
Monoisotopic: 337.066716129 - Chemical Formula
- C13H15N5O2S2
- Synonyms
- Not Available
- External IDs
- PNU-107859
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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
- Phenylalanine and derivatives
- Alternative Parents
- N-carbamoyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / 1,3,4-thiadiazol-2-ylureas / Fatty amides / Heteroaromatic compounds / Ureas / Secondary carboxylic acid amides / Azacyclic compounds / Organosulfur compounds show 5 more
- Substituents
- 1,3,4-thiadiazol-2-ylurea / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxamide group show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ureas, thiadiazoles, L-phenylalanine derivative (CHEBI:40873)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RKWXKADYTDWZIJ-VIFPVBQESA-N
- InChI
- InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
- IUPAC Name
- (2S)-N-methyl-3-phenyl-2-{[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide
- SMILES
- CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)NC1=NNC(=S)S1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369084
- PubChem Substance
- 99443861
- ChemSpider
- 3571806
- BindingDB
- 50241372
- ChEMBL
- CHEMBL249847
- ZINC
- ZINC000006379443
- PDBe Ligand
- ATT
- PDB Entries
- 3usn
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 0.0646 mg/mL ALOGPS logP 1.39 ALOGPS logP 1.81 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 7.23 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 94.62 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 89.38 m3·mol-1 Chemaxon Polarizability 33.91 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 + 0.5482 Blood Brain Barrier + 0.921 Caco-2 permeable - 0.6167 P-glycoprotein substrate Non-substrate 0.58 P-glycoprotein inhibitor I Non-inhibitor 0.7724 P-glycoprotein inhibitor II Non-inhibitor 0.9433 Renal organic cation transporter Non-inhibitor 0.8871 CYP450 2C9 substrate Non-substrate 0.6903 CYP450 2D6 substrate Non-substrate 0.8093 CYP450 3A4 substrate Non-substrate 0.6609 CYP450 1A2 substrate Non-inhibitor 0.6105 CYP450 2C9 inhibitor Inhibitor 0.5345 CYP450 2D6 inhibitor Non-inhibitor 0.92 CYP450 2C19 inhibitor Non-inhibitor 0.5319 CYP450 3A4 inhibitor Non-inhibitor 0.8088 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6315 Ames test Non AMES toxic 0.6681 Carcinogenicity Non-carcinogens 0.8881 Biodegradation Not ready biodegradable 0.9604 Rat acute toxicity 2.2821 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9719 hERG inhibition (predictor II) Non-inhibitor 0.7662
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
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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 21:21 / Updated at June 12, 2020 16:52