This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Raubasine
- DrugBank Accession Number
- DB15949
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Raubasine (DB15949)
- Weight
- Average: 352.434
Monoisotopic: 352.178692641 - Chemical Formula
- C21H24N2O3
- Synonyms
- Ajmalicin
- Circolene
- delta-Yohimbine
- Hydrosarpan
- External IDs
- 207-589-5
- NSC-72133
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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.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
- 4QJL8OX71Z
- CAS number
- 483-04-5
- InChI Key
- GRTOGORTSDXSFK-XJTZBENFSA-N
- InChI
- InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1
- IUPAC Name
- methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
- SMILES
- [H][C@]12CN3CCC4=C(NC5=CC=CC=C45)[C@]3([H])C[C@]1([H])C(=CO[C@H]2C)C(=O)OC
References
- General References
- Not Available
- External Links
- KEGG Compound
- C09024
- ChemSpider
- 390541
- 17205
- ChEBI
- 2524
- ChEMBL
- CHEMBL123325
- ZINC
- ZINC000053147422
- PDBe Ligand
- AJN
- Wikipedia
- Ajmalicine
- PDB Entries
- 4wnt
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.102 mg/mL ALOGPS logP 3.41 ALOGPS logP 2.55 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 16.37 Chemaxon pKa (Strongest Basic) 7.43 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.56 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 99.84 m3·mol-1 Chemaxon Polarizability 39.88 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
Drug created at November 26, 2020 16:43 / Updated at November 27, 2020 19:17