Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide
Star0
Identification
- Generic Name
- Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide
- DrugBank Accession Number
- DB04032
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 483.666
Monoisotopic: 483.255562755 - Chemical Formula
- C27H37N3O3S
- 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
- RCSLIFYNVZXHOC-PHWDIDRRSA-N
- InChI
- InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-
- IUPAC Name
- (3R,5S,7s)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide
- SMILES
- CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rf9
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 0.00143 mg/mL ALOGPS logP 4.03 ALOGPS logP 4.1 Chemaxon logS -5.5 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 8 Chemaxon Refractivity 136.64 m3·mol-1 Chemaxon Polarizability 55.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0010900000-ea33eb0ed141c05027cb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-ff19067e1938d8a26102 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2885900000-925ce76f80fb23f4c3b0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00si-0139300000-110bedf9ae3084e49cbe Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0mj9-0391100000-b480d12120c5f7383b95 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0910000000-f989315b22e7a50a3227 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]- 202.52248 predictedDeepCCS 1.0 (2019) [M+H]+ 204.88048 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.48697 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCamphor 5-monooxygenase
- 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