Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- CAP-1
- DrugBank Accession Number
- DB08027
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CAP-1 (DB08027)
- Weight
- Average: 381.92
Monoisotopic: 381.127775424 - Chemical Formula
- C18H24ClN3O2S
- Synonyms
- Not Available
- External IDs
- CAP-1
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
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-phenylureas
- Alternative Parents
- Toluenes / Aralkylamines / Chlorobenzenes / Aryl chlorides / Furans / Heteroaromatic compounds / Ureas / Trialkylamines / Sulfenyl compounds / Oxacyclic compounds show 6 more
- Substituents
- Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Carbonic acid derivative / Carbonyl group / Chlorobenzene / Dialkylthioether / Furan show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- X5U1W7S3VQ
- CAS number
- 564475-13-4
- InChI Key
- WEYNBWVKOYCCQT-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)
- IUPAC Name
- 1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea
- SMILES
- CN(C)CC1=CC=C(CSCCNC(=O)NC2=CC=C(C)C(Cl)=C2)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5082818
- PubChem Substance
- 99444498
- ChemSpider
- 4259139
- ChEMBL
- CHEMBL497058
- ZINC
- ZINC000003991695
- PDBe Ligand
- JPR
- Wikipedia
- CAP-1_Planalto
- PDB Entries
- 2jpr / 4nx4
Clinical Trials
- Clinical Trials
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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 0.0223 mg/mL ALOGPS logP 3.48 ALOGPS logP 3.4 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 13.65 Chemaxon pKa (Strongest Basic) 7.8 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.51 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.09 m3·mol-1 Chemaxon Polarizability 42.25 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 + 0.9933 Blood Brain Barrier + 0.6709 Caco-2 permeable - 0.5408 P-glycoprotein substrate Substrate 0.6463 P-glycoprotein inhibitor I Non-inhibitor 0.6519 P-glycoprotein inhibitor II Non-inhibitor 0.5368 Renal organic cation transporter Non-inhibitor 0.7353 CYP450 2C9 substrate Non-substrate 0.645 CYP450 2D6 substrate Non-substrate 0.7273 CYP450 3A4 substrate Substrate 0.6716 CYP450 1A2 substrate Non-inhibitor 0.5693 CYP450 2C9 inhibitor Non-inhibitor 0.5896 CYP450 2D6 inhibitor Non-inhibitor 0.6424 CYP450 2C19 inhibitor Inhibitor 0.6513 CYP450 3A4 inhibitor Inhibitor 0.5289 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9276 Ames test Non AMES toxic 0.6977 Carcinogenicity Non-carcinogens 0.7999 Biodegradation Not ready biodegradable 0.9961 Rat acute toxicity 2.4879 LD50, mol/kg Not applicable hERG inhibition (predictor I) Strong inhibitor 0.5948 hERG inhibition (predictor II) Inhibitor 0.6
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000f-1900000000-f98cadb40ce8ec9cc29e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-2689000000-0df0f0d2d8ffca873910 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0159000000-e569272579832bf90107 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bu3-2933000000-9b2b6c2bab7cceb170d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dl-5910000000-99fd2d8f4c73d35bd796 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2943000000-f46a06ab740b76c49174 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9201000000-76022f35dbc28779f933 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]- 179.61574 predictedDeepCCS 1.0 (2019) [M+H]+ 181.97372 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.69759 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P12497
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 161787.87 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 21:27 / Updated at June 12, 2020 16:52