CP-94707
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Identification
- Generic Name
- CP-94707
- DrugBank Accession Number
- DB07578
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 372.443
Monoisotopic: 372.104481844 - Chemical Formula
- C21H16N4OS
- Synonyms
- Not Available
- External IDs
- CP 94707
- CP-94,707
- CP-94707
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Imidazoles
- Direct Parent
- Phenylimidazoles
- Alternative Parents
- Imidazo-[4,5-c]pyridines / Benzothiazoles / Pyridines and derivatives / N-substituted imidazoles / Benzene and substituted derivatives / Thiazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds show 3 more
- Substituents
- 1,3-benzothiazole / 1-phenylimidazole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidazo-[4,5-c]pyridine / Imidazopyridine / Monocyclic benzene moiety show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- benzothiazoles, imidazopyridine (CHEBI:41636)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YGC6408B5O
- CAS number
- 343250-05-5
- InChI Key
- WUOLYUKMMRCXGH-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H16N4OS/c1-14-23-17-12-22-11-10-18(17)25(14)16-8-6-15(7-9-16)13-24-19-4-2-3-5-20(19)27-21(24)26/h2-12H,13H2,1H3
- IUPAC Name
- 3-[(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)methyl]-2,3-dihydro-1,3-benzothiazol-2-one
- SMILES
- CC1=NC2=C(C=CN=C2)N1C1=CC=C(CN2C(=O)SC3=CC=CC=C23)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448793
- PubChem Substance
- 99444049
- ChemSpider
- 395487
- ZINC
- ZINC000000591635
- PDBe Ligand
- CP9
- PDB Entries
- 1tv6
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 0.0336 mg/mL ALOGPS logP 3.52 ALOGPS logP 3.65 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 4.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 51.02 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 116.62 m3·mol-1 Chemaxon Polarizability 39.41 Å3 Chemaxon Number of Rings 5 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 + 0.9954 Blood Brain Barrier + 0.9846 Caco-2 permeable + 0.6333 P-glycoprotein substrate Non-substrate 0.6022 P-glycoprotein inhibitor I Inhibitor 0.5442 P-glycoprotein inhibitor II Inhibitor 0.7596 Renal organic cation transporter Non-inhibitor 0.6895 CYP450 2C9 substrate Non-substrate 0.6983 CYP450 2D6 substrate Non-substrate 0.7693 CYP450 3A4 substrate Substrate 0.5671 CYP450 1A2 substrate Inhibitor 0.7871 CYP450 2C9 inhibitor Non-inhibitor 0.6032 CYP450 2D6 inhibitor Non-inhibitor 0.9292 CYP450 2C19 inhibitor Inhibitor 0.7105 CYP450 3A4 inhibitor Inhibitor 0.6177 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9027 Ames test AMES toxic 0.5493 Carcinogenicity Non-carcinogens 0.9214 Biodegradation Not ready biodegradable 0.9962 Rat acute toxicity 2.2311 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9422 hERG inhibition (predictor II) Inhibitor 0.5343
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-fe7c2e2e9f58b1313542 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-f7e5d231485293ff3b88 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-0009000000-dbb560be993036d900e3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dm-0009000000-26f7af6775ef2b52b52f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03k9-0039000000-7eae2f94eecb7d54358b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000y-0119000000-a998b4268c1bcd7616cb 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]- 182.3932 predictedDeepCCS 1.0 (2019) [M+H]+ 184.7512 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.73222 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 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 21:23 / Updated at June 12, 2020 16:52