NAV

(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

Identification

Generic Name
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one
DrugBank Accession Number
DB07874
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.3889
Monoisotopic: 323.163376931
Chemical Formula
C19H21N3O2
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Hydropyrimidines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Carboximidamides / Azacyclic compounds
show 4 more
Substituents
1,4,5,6-tetrahydropyrimidine / Alkyl aryl ether / Anisole / Aromatic heteromonocyclic compound / Azacycle / Biphenyl / Carbonyl group / Carboximidamide / Carboxylic acid derivative / Ether
show 15 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
LQOCXPOKEPYGTJ-IBGZPJMESA-N
InChI
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
IUPAC Name
(6S)-2-amino-6-{3'-methoxy-[1,1'-biphenyl]-3-yl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one
SMILES
COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1

References

General References
Not Available
PubChem Compound
17749735
PubChem Substance
99444345
ChemSpider
25059203
BindingDB
50392843
ChEMBL
CHEMBL1233206
ZINC
ZINC000011536246
PDBe Ligand
H24
PDB Entries
2va6 / 4fs4

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 Solubility0.0167 mg/mLALOGPS
logP3.03ALOGPS
logP2.63Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)18.23Chemaxon
pKa (Strongest Basic)6.58Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area67.92 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity93.34 m3·mol-1Chemaxon
Polarizability36.02 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.9526
Caco-2 permeable+0.5204
P-glycoprotein substrateNon-substrate0.5119
P-glycoprotein inhibitor IInhibitor0.5577
P-glycoprotein inhibitor IINon-inhibitor0.6729
Renal organic cation transporterNon-inhibitor0.6459
CYP450 2C9 substrateNon-substrate0.7421
CYP450 2D6 substrateNon-substrate0.7895
CYP450 3A4 substrateSubstrate0.7168
CYP450 1A2 substrateNon-inhibitor0.8127
CYP450 2C9 inhibitorNon-inhibitor0.7105
CYP450 2D6 inhibitorNon-inhibitor0.8861
CYP450 2C19 inhibitorNon-inhibitor0.6529
CYP450 3A4 inhibitorNon-inhibitor0.8989
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9295
Ames testNon AMES toxic0.6302
CarcinogenicityNon-carcinogens0.7734
BiodegradationNot ready biodegradable0.9901
Rat acute toxicity2.7515 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9881
hERG inhibition (predictor II)Non-inhibitor0.7883
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/MSsplash10-00di-0219000000-689e583b7ac37a443ac7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0149000000-20b046ee2f6eeeb8d33f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ac0-2096000000-f93502758f286f10a706
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-5090000000-fef0cccfbc48b26f8944
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9481000000-8da16860e95fca63fd41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-5690000000-bd8c999a56b0f374f849
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]-176.08861
predicted
DeepCCS 1.0 (2019)
[M+H]+178.44661
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.32265
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 21:26 / Updated at June 12, 2020 16:52