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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
Structure for 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone (DB07342)
- Weight
- Average: 244.3321
Monoisotopic: 244.157563272 - Chemical Formula
- C15H20N2O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AHeme oxygenase 1 inhibitorHumans - 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
- 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
- External Links
- PDB Entries
- 3czy
Clinical Trials
- Clinical Trials
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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 0.262 mg/mL ALOGPS logP 2.79 ALOGPS logP 2.49 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 17.92 Chemaxon pKa (Strongest Basic) 6.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.89 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.29 m3·mol-1 Chemaxon Polarizability 26.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.993 Blood Brain Barrier + 0.9893 Caco-2 permeable + 0.5284 P-glycoprotein substrate Substrate 0.5639 P-glycoprotein inhibitor I Non-inhibitor 0.5943 P-glycoprotein inhibitor II Inhibitor 0.9157 Renal organic cation transporter Inhibitor 0.5789 CYP450 2C9 substrate Non-substrate 0.8479 CYP450 2D6 substrate Non-substrate 0.7432 CYP450 3A4 substrate Non-substrate 0.6004 CYP450 1A2 substrate Non-inhibitor 0.5434 CYP450 2C9 inhibitor Inhibitor 0.6233 CYP450 2D6 inhibitor Inhibitor 0.5 CYP450 2C19 inhibitor Inhibitor 0.6022 CYP450 3A4 inhibitor Inhibitor 0.7186 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9667 Ames test Non AMES toxic 0.5546 Carcinogenicity Non-carcinogens 0.8895 Biodegradation Not ready biodegradable 0.9915 Rat acute toxicity 2.2468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7379 hERG inhibition (predictor II) Inhibitor 0.5783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01q0-6900000000-cd00861c9bff39ab3ae5 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-0900000000-af0b34e9045de235d5a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-6ff151d2697f02b2a0ed Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000b-3790000000-1b977e2f16b80fc31b8a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1190000000-e0f2fb3963f68dd9d9e8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-706a36f66fe07bfd51d1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-1490000000-3a0d78016b2453babe17 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]- 155.8201 predictedDeepCCS 1.0 (2019) [M+H]+ 158.17816 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.05461 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the oxidative cleavage of heme at the alpha-methene bridge carbon, released as carbon monoxide (CO), to generate biliverdin IXalpha, while releasing the central heme iron chelate as ferrous iron (PubMed:11121422, PubMed:19556236, PubMed:7703255). Affords protection against programmed cell death and this cytoprotective effect relies on its ability to catabolize free heme and prevent it from sensitizing cells to undergo apoptosis (PubMed:20055707)
- Specific Function
- Enzyme binding
- Gene Name
- HMOX1
- Uniprot ID
- P09601
- Uniprot Name
- Heme oxygenase 1
- Molecular Weight
- 32818.345 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:20 / Updated at August 26, 2024 19:22