4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide
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Identification
- Generic Name
- 4-Morpholin-4-Yl-Piperidine-1-Carboxylic Acid [1-(3-Benzenesulfonyl-1-Propyl-Allylcarbamoyl)-2-Phenylethyl]-Amide
- DrugBank Accession Number
- DB02243
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 582.754
Monoisotopic: 582.287591164 - Chemical Formula
- C31H42N4O5S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCathepsin F 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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- 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Phenethylamines
- Direct Parent
- Amphetamines and derivatives
- Alternative Parents
- Piperidinecarboxamides / Benzenesulfonyl compounds / Aminopiperidines / Morpholines / Sulfones / Trialkylamines / Isoureas / Propargyl-type 1,3-dipolar organic compounds / Oxacyclic compounds / Dialkyl ethers show 5 more
- Substituents
- 1-piperidinecarboxamide / 4-aminopiperidine / Amine / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonyl group / Carboximidamide / Carboximidic acid / Carboximidic acid derivative show 23 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OFBHNKJTHNHXQT-WNJJXGMVSA-N
- InChI
- InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1
- IUPAC Name
- (2S)-N-[(3S)-1-(benzenesulfonyl)hex-1-en-3-yl]-2-({hydroxy[4-(morpholin-4-yl)piperidin-1-yl]methylidene}amino)-3-phenylpropanimidic acid
- SMILES
- [H][C@](CCC)(C=CS(=O)(=O)C1=CC=CC=C1)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C(O)N1CCC(CC1)N1CCOCC1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1m6d
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 0.0144 mg/mL ALOGPS logP 3.55 ALOGPS logP 0.21 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) -4.6 Chemaxon pKa (Strongest Basic) 15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 115.03 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 162.04 m3·mol-1 Chemaxon Polarizability 64.04 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9789 Blood Brain Barrier + 0.6495 Caco-2 permeable - 0.6393 P-glycoprotein substrate Substrate 0.8271 P-glycoprotein inhibitor I Inhibitor 0.8731 P-glycoprotein inhibitor II Non-inhibitor 0.9832 Renal organic cation transporter Non-inhibitor 0.9058 CYP450 2C9 substrate Non-substrate 0.6234 CYP450 2D6 substrate Non-substrate 0.7953 CYP450 3A4 substrate Non-substrate 0.5122 CYP450 1A2 substrate Non-inhibitor 0.8734 CYP450 2C9 inhibitor Non-inhibitor 0.5709 CYP450 2D6 inhibitor Non-inhibitor 0.8756 CYP450 2C19 inhibitor Non-inhibitor 0.6621 CYP450 3A4 inhibitor Non-inhibitor 0.6387 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8902 Ames test Non AMES toxic 0.6482 Carcinogenicity Non-carcinogens 0.7121 Biodegradation Not ready biodegradable 0.54 Rat acute toxicity 2.5468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9099 hERG inhibition (predictor II) Inhibitor 0.5255
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 227.00992 predictedDeepCCS 1.0 (2019) [M+H]+ 228.8348 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.44063 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCathepsin F
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis
- Specific Function
- cysteine-type endopeptidase activity
- Gene Name
- CTSF
- Uniprot ID
- Q9UBX1
- Uniprot Name
- Cathepsin F
- Molecular Weight
- 53365.455 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52