2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
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Identification
- Generic Name
- 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE
- DrugBank Accession Number
- DB08315
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 307.3465
Monoisotopic: 307.132076803 - Chemical Formula
- C18H17N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiotin carboxylase Not Available Escherichia coli (strain K12) - 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-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Carboxylic acid derivatives
- Direct Parent
- 2-heteroaryl carboxamides
- Alternative Parents
- 2,5-disubstituted oxazoles / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- 2,5-disubstituted 1,3-oxazole / 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative show 12 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
- KIJXWOGFYAWTNC-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)
- IUPAC Name
- 2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide
- SMILES
- NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25271555
- PubChem Substance
- 99444786
- ChemSpider
- 25057749
- BindingDB
- 32641
- ChEMBL
- CHEMBL1234905
- ZINC
- ZINC000053683073
- PDBe Ligand
- OA2
- PDB Entries
- 2w6n
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 0.0717 mg/mL ALOGPS logP 2.48 ALOGPS logP 2.44 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13.6 Chemaxon pKa (Strongest Basic) 1.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.36 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 88.92 m3·mol-1 Chemaxon Polarizability 31.53 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9973 Blood Brain Barrier + 0.9915 Caco-2 permeable + 0.518 P-glycoprotein substrate Non-substrate 0.7695 P-glycoprotein inhibitor I Non-inhibitor 0.8435 P-glycoprotein inhibitor II Non-inhibitor 0.6095 Renal organic cation transporter Non-inhibitor 0.6932 CYP450 2C9 substrate Non-substrate 0.8201 CYP450 2D6 substrate Non-substrate 0.801 CYP450 3A4 substrate Non-substrate 0.5995 CYP450 1A2 substrate Inhibitor 0.7387 CYP450 2C9 inhibitor Inhibitor 0.7229 CYP450 2D6 inhibitor Non-inhibitor 0.7611 CYP450 2C19 inhibitor Inhibitor 0.7576 CYP450 3A4 inhibitor Non-inhibitor 0.5747 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8869 Ames test AMES toxic 0.5678 Carcinogenicity Non-carcinogens 0.8464 Biodegradation Not ready biodegradable 0.9763 Rat acute toxicity 2.4614 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9098 hERG inhibition (predictor II) Non-inhibitor 0.6029
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-9100000000-1cb74dc1f0ee633c8543 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0209000000-a073eb891785d27b9f35 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1009000000-32e206b3cb04111c77f1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc3-0193000000-5dc76f9d0bb4761c0ef4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9742000000-d69277895dd59c1d0670 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-6590000000-f1781a1649e3992e7800 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-9210000000-05921086599cd9ca2dff 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]- 168.05698 predictedDeepCCS 1.0 (2019) [M+H]+ 170.41498 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.05826 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiotin carboxylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
- Gene Name
- accC
- Uniprot ID
- P24182
- Uniprot Name
- Biotin carboxylase
- Molecular Weight
- 49320.32 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 21:30 / Updated at June 12, 2020 16:52