NAV

1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

Identification

Generic Name
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
DrugBank Accession Number
DB07342
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 244.3321
Monoisotopic: 244.157563272
Chemical Formula
C15H20N2O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHeme oxygenase 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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BBCQJSMDKDHVKG-BVMXXOESSA-N
InChI
InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-
IUPAC Name
2-(1H-imidazol-1-yl)-1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one
SMILES
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1

References

General References
Not Available
PubChem Compound
20541332
PubChem Substance
99443813
ChemSpider
26326081
PDBe Ligand
AD8
PDB Entries
3czy

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 Solubility0.262 mg/mLALOGPS
logP2.79ALOGPS
logP2.49Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)17.92Chemaxon
pKa (Strongest Basic)6.73Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.89 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity69.29 m3·mol-1Chemaxon
Polarizability26.9 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.993
Blood Brain Barrier+0.9893
Caco-2 permeable+0.5284
P-glycoprotein substrateSubstrate0.5639
P-glycoprotein inhibitor INon-inhibitor0.5943
P-glycoprotein inhibitor IIInhibitor0.9157
Renal organic cation transporterInhibitor0.5789
CYP450 2C9 substrateNon-substrate0.8479
CYP450 2D6 substrateNon-substrate0.7432
CYP450 3A4 substrateNon-substrate0.6004
CYP450 1A2 substrateNon-inhibitor0.5434
CYP450 2C9 inhibitorInhibitor0.6233
CYP450 2D6 inhibitorInhibitor0.5
CYP450 2C19 inhibitorInhibitor0.6022
CYP450 3A4 inhibitorInhibitor0.7186
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9667
Ames testNon AMES toxic0.5546
CarcinogenicityNon-carcinogens0.8895
BiodegradationNot ready biodegradable0.9915
Rat acute toxicity2.2468 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7379
hERG inhibition (predictor II)Inhibitor0.5783
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01q0-6900000000-cd00861c9bff39ab3ae5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0900000000-af0b34e9045de235d5a5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-6ff151d2697f02b2a0ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000b-3790000000-1b977e2f16b80fc31b8a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1190000000-e0f2fb3963f68dd9d9e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-706a36f66fe07bfd51d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-1490000000-3a0d78016b2453babe17
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]-155.8201
predicted
DeepCCS 1.0 (2019)
[M+H]+158.17816
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.05461
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Heme oxygenase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Signal transducer activity
Specific Function
Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the a...
Gene Name
HMOX1
Uniprot ID
P09601
Uniprot Name
Heme oxygenase 1
Molecular Weight
32818.345 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 21:20 / Updated at June 12, 2020 16:52