NAV

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

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
3D
Similar Structures
Weight
Average: 418.5313
Monoisotopic: 418.236876224
Chemical Formula
C25H30N4O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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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
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
PubChem Compound
16741238
PubChem Substance
99445220
ChemSpider
20572545
BindingDB
17783
ChEMBL
CHEMBL244342
ZINC
ZINC000010339589
PDBe Ligand
XX4
PDB Entries
2q11

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 Solubility0.0242 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/MSsplash10-014i-0003900000-36a672f8cad53afc16f2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2202900000-cf52a4584beba403d9e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-8442fb75aaf40b583ac3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-9610100000-dc351de1436e23db9535
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-1255900000-dbf8c81fd1e311cd10ce
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0mb9-4982200000-c9ea0f3378e7f981e897
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.7115
predicted
DeepCCS 1.0 (2019)
[M+H]+201.06952
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.49214
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-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
  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 at September 15, 2010 21:34 / Updated at June 12, 2020 16:52