Mercaptocarboxylate Inhibitor
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Identification
- Generic Name
- Mercaptocarboxylate Inhibitor
- DrugBank Accession Number
- DB02706
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 429.516
Monoisotopic: 429.092930879 - Chemical Formula
- C19H19N5O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase IMP-1 Not Available Serratia marcescens - 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. View sample adverse effects data in our new Data Library!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 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Thiophenes
- Sub Class
- 2,5-disubstituted thiophenes
- Direct Parent
- 2,5-disubstituted thiophenes
- Alternative Parents
- Benzene and substituted derivatives / Tetrazoles / Secondary ketimines / Heteroaromatic compounds / Azomethines / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- 2,5-disubstituted thiophene / Alkylthiol / Aromatic heteromonocyclic compound / Azacycle / Azole / Azomethine / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DUKDFMPUZRDWLT-CQSZACIVSA-N
- InChI
- InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
- IUPAC Name
- 2-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}-2-{5-[(1H-1,2,3,4-tetrazol-1-yl)methyl]thiophen-2-yl}acetic acid
- SMILES
- [H][C@](CS)(CCC1=CC=CC=C1)C(=O)N=C(C(O)=O)C1=CC=C(CN2C=NN=N2)S1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1dd6
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 0.022 mg/mL ALOGPS logP 2.26 ALOGPS logP 3.43 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 2.06 Chemaxon pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 110.33 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 124.74 m3·mol-1 Chemaxon Polarizability 43.09 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8915 Blood Brain Barrier + 0.5841 Caco-2 permeable - 0.639 P-glycoprotein substrate Substrate 0.5296 P-glycoprotein inhibitor I Non-inhibitor 0.9388 P-glycoprotein inhibitor II Non-inhibitor 0.9755 Renal organic cation transporter Non-inhibitor 0.6841 CYP450 2C9 substrate Non-substrate 0.6337 CYP450 2D6 substrate Non-substrate 0.7868 CYP450 3A4 substrate Non-substrate 0.7199 CYP450 1A2 substrate Non-inhibitor 0.7829 CYP450 2C9 inhibitor Non-inhibitor 0.7872 CYP450 2D6 inhibitor Non-inhibitor 0.8941 CYP450 2C19 inhibitor Non-inhibitor 0.7249 CYP450 3A4 inhibitor Non-inhibitor 0.5826 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8334 Ames test AMES toxic 0.5324 Carcinogenicity Non-carcinogens 0.9043 Biodegradation Not ready biodegradable 0.8356 Rat acute toxicity 2.3141 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9794 hERG inhibition (predictor II) Non-inhibitor 0.7657
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01qd-1925500000-b187c117507629ee9a4f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0fb9-0049400000-85a34e7bb2aedb96aa7c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ue9-1049000000-8c9c5dc072326a2f4a0f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2927400000-5e4ca97980dfc31e0d83 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6t-2019100000-ade7b9f96ed84c3fa282 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06rf-2906100000-89a92345ebcfaa0b74ad Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.4394 predictedDeepCCS 1.0 (2019) [M+H]+ 193.79741 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.92928 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase IMP-1
- Kind
- Protein
- Organism
- Serratia marcescens
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Confers resistance to imipenem and broad-spectrum beta-lactams. Also hydrolyzes carbapenems.
- Gene Name
- Not Available
- Uniprot ID
- P52699
- Uniprot Name
- Beta-lactamase IMP-1
- Molecular Weight
- 27119.985 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45