3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE

Identification

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Name
3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE
Accession Number
DB08749
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 418.5313
Monoisotopic: 418.236876224
Chemical Formula
C25H30N4O2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16741238
PubChem Substance
99445220
ChemSpider
20572545
BindingDB
17783
ChEMBL
CHEMBL244342
HET
XX4
PDB Entries
2q11

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0242 mg/mLALOGPS
logP3.21ALOGPS
logP3.35ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area79 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity124.75 m3·mol-1ChemAxon
Polarizability47.71 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9705
Blood Brain Barrier+0.9572
Caco-2 permeable-0.5373
P-glycoprotein substrateSubstrate0.766
P-glycoprotein inhibitor IInhibitor0.8684
P-glycoprotein inhibitor IIInhibitor0.6629
Renal organic cation transporterInhibitor0.7745
CYP450 2C9 substrateNon-substrate0.8279
CYP450 2D6 substrateNon-substrate0.6781
CYP450 3A4 substrateSubstrate0.6607
CYP450 1A2 substrateNon-inhibitor0.8759
CYP450 2C9 inhibitorNon-inhibitor0.9159
CYP450 2D6 inhibitorNon-inhibitor0.8651
CYP450 2C19 inhibitorNon-inhibitor0.8355
CYP450 3A4 inhibitorNon-inhibitor0.8775
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9412
Ames testNon AMES toxic0.5799
CarcinogenicityNon-carcinogens0.9098
BiodegradationNot ready biodegradable0.92
Rat acute toxicity2.7944 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5696
hERG inhibition (predictor II)Inhibitor0.8375
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

Taxonomy

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
Benzophenone / Aryl-phenylketone / Beta amino acid or derivatives / Quinazolinamine / Diazanaphthalene / Quinazoline / Benzoyl / Aryl ketone / Tertiary carboxylic acid amide / Carboxamide group
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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
  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. [PubMed:10592235]

Drug created on September 15, 2010 15:34 / Updated on June 04, 2019 07:02