N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE
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Identification
- Generic Name
- N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB07973
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 405.5325
Monoisotopic: 405.241627251 - Chemical Formula
- C25H31N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCoagulation factor X 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 indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Indolecarboxylic acids and derivatives
- Direct Parent
- Indolecarboxamides and derivatives
- Alternative Parents
- N-alkylindoles / Indoles / 2-heteroaryl carboxamides / Anisoles / Pyrrole carboxamides / Phenoxy compounds / Methoxybenzenes / Alkyl aryl ethers / Substituted pyrroles / Piperidines show 8 more
- Substituents
- 2-heteroaryl carboxamide / Alkyl aryl ether / Amine / Amino acid or derivatives / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carboxamide group / Carboxylic acid derivative show 24 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- indolecarboxamide, amidopiperidine (CHEBI:43486)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GIPCBGDQVGKMPO-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
- IUPAC Name
- 1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
- SMILES
- COC1=CC(CN2C(=CC3=C2C=CC=C3)C(=O)NC2CCN(CC2)C(C)C)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6540267
- PubChem Substance
- 99444444
- ChemSpider
- 5022666
- BindingDB
- 12398
- ChEMBL
- CHEMBL182323
- ZINC
- ZINC000012355093
- PDBe Ligand
- IID
- PDB Entries
- 2bq7
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 0.00417 mg/mL ALOGPS logP 4.54 ALOGPS logP 3.66 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 15.72 Chemaxon pKa (Strongest Basic) 9.14 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.5 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.59 m3·mol-1 Chemaxon Polarizability 46.61 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 + 0.9972 Blood Brain Barrier + 0.7591 Caco-2 permeable - 0.5123 P-glycoprotein substrate Substrate 0.8416 P-glycoprotein inhibitor I Inhibitor 0.9077 P-glycoprotein inhibitor II Inhibitor 0.962 Renal organic cation transporter Inhibitor 0.5631 CYP450 2C9 substrate Non-substrate 0.7821 CYP450 2D6 substrate Substrate 0.54 CYP450 3A4 substrate Substrate 0.8597 CYP450 1A2 substrate Non-inhibitor 0.5924 CYP450 2C9 inhibitor Non-inhibitor 0.7397 CYP450 2D6 inhibitor Inhibitor 0.8123 CYP450 2C19 inhibitor Non-inhibitor 0.6394 CYP450 3A4 inhibitor Inhibitor 0.71 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7465 Ames test Non AMES toxic 0.6897 Carcinogenicity Non-carcinogens 0.9227 Biodegradation Not ready biodegradable 0.9808 Rat acute toxicity 2.9751 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8333 hERG inhibition (predictor II) Inhibitor 0.8894
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0040900000-00a01cfcfb4786398537 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0020900000-9be1f2831ecf441f6e07 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0233900000-5edd5bd0bdc4e374027d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fs9-1965500000-af6596e2650f5d47998c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9201000000-b6a94d5ad2a72dd11957 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-3592100000-b6d25a3e3c950eac62ce Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.74956 predictedDeepCCS 1.0 (2019) [M+H]+ 199.10754 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.75237 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCoagulation factor X
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Factor Xa is a vitamin K-dependent glycoprotein that converts prothrombin to thrombin in the presence of factor Va, calcium and phospholipid during blood clotting.
- Gene Name
- F10
- Uniprot ID
- P00742
- Uniprot Name
- Coagulation factor X
- Molecular Weight
- 54731.255 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 September 15, 2010 21:27 / Updated at June 12, 2020 16:52