Identification
- Generic Name
- Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide
- DrugBank Accession Number
- DB03031
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Octyl-Amide (DB03031)
- Weight
- Average: 539.772
Monoisotopic: 539.318163011 - Chemical Formula
- C31H45N3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas putida - 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
- Not Available
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FZFMMSSQQXCBGM-HTNXFJBJSA-N
- InChI
- InChI=1S/C31H45N3O3S/c1-34(2)28-13-9-12-27-26(28)11-10-14-29(27)38(36,37)33-16-8-6-4-3-5-7-15-32-30(35)31-20-23-17-24(21-31)19-25(18-23)22-31/h9-14,23-25,33H,3-8,15-22H2,1-2H3,(H,32,35)/t23-,24+,25-,31-
- IUPAC Name
- (3R,5S,7s)-N-{8-[5-(dimethylamino)naphthalene-1-sulfonamido]octyl}adamantane-1-carboxamide
- SMILES
- CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
References
Clinical Trials
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 0.000133 mg/mL ALOGPS logP 5.38 ALOGPS logP 5.88 Chemaxon logS -6.6 ALOGPS pKa (Strongest Acidic) 9.91 Chemaxon pKa (Strongest Basic) 4.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.51 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 155.04 m3·mol-1 Chemaxon Polarizability 63.68 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9951 Blood Brain Barrier + 0.9456 Caco-2 permeable - 0.6609 P-glycoprotein substrate Substrate 0.6563 P-glycoprotein inhibitor I Non-inhibitor 0.5455 P-glycoprotein inhibitor II Inhibitor 0.7221 Renal organic cation transporter Non-inhibitor 0.7808 CYP450 2C9 substrate Non-substrate 0.6363 CYP450 2D6 substrate Non-substrate 0.7891 CYP450 3A4 substrate Substrate 0.513 CYP450 1A2 substrate Non-inhibitor 0.7237 CYP450 2C9 inhibitor Inhibitor 0.5238 CYP450 2D6 inhibitor Non-inhibitor 0.5365 CYP450 2C19 inhibitor Inhibitor 0.6164 CYP450 3A4 inhibitor Inhibitor 0.7487 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8805 Ames test Non AMES toxic 0.6968 Carcinogenicity Non-carcinogens 0.7372 Biodegradation Not ready biodegradable 0.9964 Rat acute toxicity 2.4589 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8765 hERG inhibition (predictor II) Non-inhibitor 0.5238
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 215.16786 predictedDeepCCS 1.0 (2019) [M+H]+ 217.52586 predictedDeepCCS 1.0 (2019) [M+Na]+ 223.91559 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Involved in a camphor oxidation system.
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52