Enrasentan
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Enrasentan
- DrugBank Accession Number
- DB06460
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 506.551
Monoisotopic: 506.194067926 - Chemical Formula
- C29H30O8
- Synonyms
- Enrasentan
- External IDs
- SB 217242
- SB-217242
Pharmacology
- Indication
Investigated for use/treatment in congestive heart failure, chronic obstructive pulmonary disease (COPD), and benign prostatic hyperplasia.
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AEndothelin-1 receptor modulatorHumans AEndothelin receptor type B modulatorHumans - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzodioxoles
- Sub Class
- Not Available
- Direct Parent
- Benzodioxoles
- Alternative Parents
- Indanes / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Acetals / Primary alcohols show 3 more
- Substituents
- Acetal / Alcohol / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzodioxole / Carbonyl group / Carboxylic acid / Carboxylic acid derivative show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QG16H8A6ZH
- CAS number
- 167256-08-8
- InChI Key
- GLCKXJLCYIJMRB-UPRLRBBYSA-N
- InChI
- InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
- IUPAC Name
- (1S,2R,3S)-1-(2H-1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-4-methoxyphenyl]-5-propoxy-2,3-dihydro-1H-indene-2-carboxylic acid
- SMILES
- CCCOC1=CC=C2[C@@H]([C@H]([C@@H](C2=C1)C1=CC=C(OC)C=C1OCCO)C(O)=O)C1=CC=C2OCOC2=C1
References
- General References
- Not Available
- External Links
- ChemSpider
- 155044
- BindingDB
- 50061077
- ChEMBL
- CHEMBL431651
- ZINC
- ZINC000003825437
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
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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 0.00434 mg/mL ALOGPS logP 4.81 ALOGPS logP 4.38 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 3.71 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 103.68 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 135.19 m3·mol-1 Chemaxon Polarizability 53.64 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 239.5090112 predictedDarkChem Lite v0.1.0 [M-H]- 209.3684 predictedDeepCCS 1.0 (2019) [M+H]+ 240.0368112 predictedDarkChem Lite v0.1.0 [M+H]+ 211.2638 predictedDeepCCS 1.0 (2019) [M+Na]+ 238.7325112 predictedDarkChem Lite v0.1.0 [M+Na]+ 217.05661 predictedDeepCCS 1.0 (2019)
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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1. DetailsEndothelin-1 receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Receptor for endothelin-1. Mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of binding affinities for ET-A is: ET1 > ET2 >> ET3
- Specific Function
- endothelin receptor activity
- Gene Name
- EDNRA
- Uniprot ID
- P25101
- Uniprot Name
- Endothelin-1 receptor
- Molecular Weight
- 48721.76 Da
References
- Motte S, McEntee K, Naeije R: Endothelin receptor antagonists. Pharmacol Ther. 2006 Jun;110(3):386-414. Epub 2005 Oct 10. [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]
2. DetailsEndothelin receptor type B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Modulator
- General Function
- Non-specific receptor for endothelin 1, 2, and 3. Mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
- Specific Function
- endothelin receptor activity
- Gene Name
- EDNRB
- Uniprot ID
- P24530
- Uniprot Name
- Endothelin receptor type B
- Molecular Weight
- 49643.255 Da
References
- Motte S, McEntee K, Naeije R: Endothelin receptor antagonists. Pharmacol Ther. 2006 Jun;110(3):386-414. Epub 2005 Oct 10. [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 March 19, 2008 16:34 / Updated at August 26, 2024 19:22