3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
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Identification
- Generic Name
- 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
- DrugBank Accession Number
- DB08749
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 418.5313
Monoisotopic: 418.236876224 - Chemical Formula
- C25H30N4O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 Not Available Humans - 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 benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzophenones
- Direct Parent
- Benzophenones
- Alternative Parents
- Aryl-phenylketones / Quinazolinamines / Beta amino acids and derivatives / Benzoyl derivatives / Tertiary carboxylic acid amides / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 1 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl ketone / Aryl-phenylketone / Azacycle / Benzophenone / Benzoyl / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KTRFBFMYAJOXLG-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)
- IUPAC Name
- 3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide
- SMILES
- CN(C1CCCCC1)C(=O)CCN1CC2=CC(=CC=C2N=C1N)C(=O)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16741238
- PubChem Substance
- 99445220
- ChemSpider
- 20572545
- BindingDB
- 17783
- ChEMBL
- CHEMBL244342
- ZINC
- ZINC000010339589
- PDBe Ligand
- XX4
- PDB Entries
- 2q11
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 0.0242 mg/mL ALOGPS logP 3.21 ALOGPS logP 3.35 Chemaxon logS -4.2 ALOGPS pKa (Strongest Basic) 9.03 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 79 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 124.75 m3·mol-1 Chemaxon Polarizability 47.71 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9705 Blood Brain Barrier + 0.9572 Caco-2 permeable - 0.5373 P-glycoprotein substrate Substrate 0.766 P-glycoprotein inhibitor I Inhibitor 0.8684 P-glycoprotein inhibitor II Inhibitor 0.6629 Renal organic cation transporter Inhibitor 0.7745 CYP450 2C9 substrate Non-substrate 0.8279 CYP450 2D6 substrate Non-substrate 0.6781 CYP450 3A4 substrate Substrate 0.6607 CYP450 1A2 substrate Non-inhibitor 0.8759 CYP450 2C9 inhibitor Non-inhibitor 0.9159 CYP450 2D6 inhibitor Non-inhibitor 0.8651 CYP450 2C19 inhibitor Non-inhibitor 0.8355 CYP450 3A4 inhibitor Non-inhibitor 0.8775 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9412 Ames test Non AMES toxic 0.5799 Carcinogenicity Non-carcinogens 0.9098 Biodegradation Not ready biodegradable 0.92 Rat acute toxicity 2.7944 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5696 hERG inhibition (predictor II) Inhibitor 0.8375
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0003900000-36a672f8cad53afc16f2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-2202900000-cf52a4584beba403d9e4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0000900000-8442fb75aaf40b583ac3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-9610100000-dc351de1436e23db9535 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0gb9-1255900000-dbf8c81fd1e311cd10ce Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0mb9-4982200000-c9ea0f3378e7f981e897 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]- 198.7115 predictedDeepCCS 1.0 (2019) [M+H]+ 201.06952 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.49214 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-secretase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Peptidase activity
- Specific Function
- Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55710.28 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 21:34 / Updated at June 12, 2020 16:52