N-(1-PHENYL-PROPYL)-FORMAMIDE
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Identification
- Generic Name
- N-(1-PHENYL-PROPYL)-FORMAMIDE
- DrugBank Accession Number
- DB07436
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 163.2163
Monoisotopic: 163.099714043 - Chemical Formula
- C10H13NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCapsid scaffolding protein Not Available HHV-5 - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenylpropanes
- Direct Parent
- Phenylpropanes
- Alternative Parents
- Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aromatic homomonocyclic compound / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UERJGKDKJBSKQN-SNVBAGLBSA-N
- InChI
- InChI=1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1
- IUPAC Name
- N-[(1R)-1-phenylpropyl]formamide
- SMILES
- [H][C@](CC)(NC=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
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 0.792 mg/mL ALOGPS logP 2.03 ALOGPS logP 1.81 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 16.14 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.43 m3·mol-1 Chemaxon Polarizability 18.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9877 Caco-2 permeable + 0.8794 P-glycoprotein substrate Non-substrate 0.7326 P-glycoprotein inhibitor I Non-inhibitor 0.942 P-glycoprotein inhibitor II Non-inhibitor 0.9886 Renal organic cation transporter Non-inhibitor 0.8757 CYP450 2C9 substrate Non-substrate 0.7622 CYP450 2D6 substrate Non-substrate 0.6156 CYP450 3A4 substrate Non-substrate 0.7222 CYP450 1A2 substrate Inhibitor 0.5611 CYP450 2C9 inhibitor Non-inhibitor 0.8374 CYP450 2D6 inhibitor Non-inhibitor 0.895 CYP450 2C19 inhibitor Non-inhibitor 0.7574 CYP450 3A4 inhibitor Non-inhibitor 0.9513 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7539 Ames test Non AMES toxic 0.9857 Carcinogenicity Non-carcinogens 0.6744 Biodegradation Not ready biodegradable 0.7806 Rat acute toxicity 2.1256 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9623 hERG inhibition (predictor II) Non-inhibitor 0.9644
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00o3-9800000000-cf9614b995da70fa3baa Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-5900000000-b66d3945ee44661b9f50 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-4900000000-dd90edd5a1cbd7e763d1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00l6-7900000000-483ef044624d771cd473 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-1024b80839d008cc837b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-8900000000-fc1af74640f8b77d1958 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-4b179e6fd4dbdd2fe82d 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]- 134.62224 predictedDeepCCS 1.0 (2019) [M+H]+ 137.01779 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.31917 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCapsid scaffolding protein
- Kind
- Protein
- Organism
- HHV-5
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Capsid scaffolding protein: Acts as a scaffold protein by binding major capsid protein VP5 in the cytoplasm, inducing the nuclear localization of both proteins. Multimerizes in the nucleus such as ...
- Gene Name
- UL80
- Uniprot ID
- P16753
- Uniprot Name
- Capsid scaffolding protein
- Molecular Weight
- 73851.155 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