Identification
- Generic Name
- FR236913
- DrugBank Accession Number
- DB02830
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for FR236913 (DB02830)
- Weight
- Average: 446.5016
Monoisotopic: 446.206638728 - Chemical Formula
- C24H26N6O3
- 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 UAdenosine deaminase Not Available Humans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- Indoles / 2-heteroaryl carboxamides / Carbonylimidazoles / Benzene and substituted derivatives / Substituted pyrroles / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Ureas / Primary carboxylic acid amides show 7 more
- Substituents
- 2-heteroaryl carboxamide / Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid derivative show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KCCUBLLGAMGDJL-HXUWFJFHSA-N
- InChI
- InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
- IUPAC Name
- 1-[(2R)-4-{6-[(benzylcarbamoyl)amino]-1H-indol-1-yl}-1-hydroxybutan-2-yl]-1H-imidazole-4-carboxamide
- SMILES
- [H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)NCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447546
- PubChem Substance
- 46504522
- ChemSpider
- 394602
- BindingDB
- 22937
- ChEMBL
- CHEMBL125386
- ZINC
- ZINC000012502694
- PDBe Ligand
- FR9
- PDB Entries
- 1o5r
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 0.0616 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.72 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 13.07 Chemaxon pKa (Strongest Basic) 3.23 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 127.2 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 126.56 m3·mol-1 Chemaxon Polarizability 47.88 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9767 Blood Brain Barrier + 0.9012 Caco-2 permeable - 0.8072 P-glycoprotein substrate Substrate 0.5961 P-glycoprotein inhibitor I Non-inhibitor 0.8438 P-glycoprotein inhibitor II Non-inhibitor 0.7415 Renal organic cation transporter Non-inhibitor 0.6944 CYP450 2C9 substrate Non-substrate 0.7282 CYP450 2D6 substrate Non-substrate 0.7678 CYP450 3A4 substrate Non-substrate 0.6927 CYP450 1A2 substrate Non-inhibitor 0.7901 CYP450 2C9 inhibitor Non-inhibitor 0.7421 CYP450 2D6 inhibitor Non-inhibitor 0.8791 CYP450 2C19 inhibitor Non-inhibitor 0.6561 CYP450 3A4 inhibitor Non-inhibitor 0.781 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.722 Ames test AMES toxic 0.5128 Carcinogenicity Non-carcinogens 0.896 Biodegradation Not ready biodegradable 0.9222 Rat acute toxicity 2.1386 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9089 hERG inhibition (predictor II) Inhibitor 0.5426
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
- Gene Name
- ADA
- Uniprot ID
- P00813
- Uniprot Name
- Adenosine deaminase
- Molecular Weight
- 40764.13 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52