Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- SR 140333
- DrugBank Accession Number
- DB05790
- Background
SR 140333 is tachykinin antagonist which has potential to treat diarrhoea due to food allergy or inflammatory bowel disease.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for SR 140333 (DB05790)
- Weight
- Average: 656.124
Monoisotopic: 654.254661815 - Chemical Formula
- C37H45Cl3N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Investigated for use/treatment in asthma and inflammatory bowel disease.
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Not Available
- Mechanism of action
Target Actions Organism USubstance-P receptor 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
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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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Phenylpiperidines
- Direct Parent
- Phenylpiperidines
- Alternative Parents
- Phenylacetamides / N-acylpiperidines / Quinuclidines / Phenoxy compounds / Phenol ethers / Dichlorobenzenes / Alkyl aryl ethers / Aralkylamines / Aryl chlorides / Tetraalkylammonium salts show 8 more
- Substituents
- 1,2-dichlorobenzene / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group show 26 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
- NQHFSECYQAQZBN-SJYHNBSJSA-M
- InChI
- InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m0./s1
- IUPAC Name
- 1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-{2-[3-(propan-2-yloxy)phenyl]acetyl}piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride
- SMILES
- [Cl-].CC(C)OC1=CC=CC(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)C3=CC=CC=C3)(C2)C2=CC(Cl)=C(Cl)C=C2)=C1
References
- General References
- Biyah K, Molimard M, Emonds-Alt X, Advenier C: SR 140333 prevents potentiation by citric acid of plasma exudation induced by histamine in airways. Eur J Pharmacol. 1996 Jul 25;308(3):325-8. [Article]
- Girard V, Naline E, Vilain P, Emonds-Alt X, Advenier C: Effect of the two tachykinin antagonists, SR 48968 and SR 140333, on cough induced by citric acid in the unanaesthetized guinea pig. Eur Respir J. 1995 Jul;8(7):1110-4. [Article]
- External Links
Clinical Trials
- Clinical Trials
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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 4.87e-07 mg/mL ALOGPS logP 4.44 ALOGPS logP 3.45 Chemaxon logS -9.1 ALOGPS pKa (Strongest Basic) -1.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.54 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 189.03 m3·mol-1 Chemaxon Polarizability 70.51 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5326 Blood Brain Barrier + 0.9843 Caco-2 permeable + 0.549 P-glycoprotein substrate Substrate 0.7519 P-glycoprotein inhibitor I Inhibitor 0.7379 P-glycoprotein inhibitor II Inhibitor 0.8435 Renal organic cation transporter Inhibitor 0.5611 CYP450 2C9 substrate Non-substrate 0.8304 CYP450 2D6 substrate Non-substrate 0.5824 CYP450 3A4 substrate Substrate 0.8339 CYP450 1A2 substrate Non-inhibitor 0.7494 CYP450 2C9 inhibitor Non-inhibitor 0.7366 CYP450 2D6 inhibitor Non-inhibitor 0.527 CYP450 2C19 inhibitor Non-inhibitor 0.5732 CYP450 3A4 inhibitor Non-inhibitor 0.8502 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6063 Ames test Non AMES toxic 0.7741 Carcinogenicity Non-carcinogens 0.8017 Biodegradation Not ready biodegradable 0.9571 Rat acute toxicity 2.8055 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8739 hERG inhibition (predictor II) Inhibitor 0.8234
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 240.22887 predictedDeepCCS 1.0 (2019) [M+H]+ 242.05376 predictedDeepCCS 1.0 (2019) [M+Na]+ 247.7519 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- This is a receptor for the tachykinin neuropeptide substance P. It is probably associated with G proteins that activate a phosphatidylinositol-calcium second messenger system. The rank order of affinity of this receptor to tachykinins is: substance P > substance K > neuromedin-K
- Specific Function
- Substance p receptor activity
- Gene Name
- TACR1
- Uniprot ID
- P25103
- Uniprot Name
- Substance-P receptor
- Molecular Weight
- 46250.5 Da
Drug created at November 18, 2007 18:27 / Updated at June 12, 2020 16:52