CP-94707

Identification

Generic Name
CP-94707
DrugBank Accession Number
DB07578
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
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

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Medicalerrors
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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
PubChem Compound
448793
PubChem Substance
99444049
ChemSpider
395487
ZINC
ZINC000000591635
PDBe Ligand
CP9
PDB Entries
1tv6

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0336 mg/mLALOGPS
logP3.52ALOGPS
logP3.65ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)4.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.02 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity116.62 m3·mol-1ChemAxon
Polarizability39.41 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.9846
Caco-2 permeable+0.6333
P-glycoprotein substrateNon-substrate0.6022
P-glycoprotein inhibitor IInhibitor0.5442
P-glycoprotein inhibitor IIInhibitor0.7596
Renal organic cation transporterNon-inhibitor0.6895
CYP450 2C9 substrateNon-substrate0.6983
CYP450 2D6 substrateNon-substrate0.7693
CYP450 3A4 substrateSubstrate0.5671
CYP450 1A2 substrateInhibitor0.7871
CYP450 2C9 inhibitorNon-inhibitor0.6032
CYP450 2D6 inhibitorNon-inhibitor0.9292
CYP450 2C19 inhibitorInhibitor0.7105
CYP450 3A4 inhibitorInhibitor0.6177
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9027
Ames testAMES toxic0.5493
CarcinogenicityNon-carcinogens0.9214
BiodegradationNot ready biodegradable0.9962
Rat acute toxicity2.2311 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9422
hERG inhibition (predictor II)Inhibitor0.5343
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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
  1. 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 on September 15, 2010 21:23 / Updated on June 12, 2020 16:52