1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
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Identification
- Generic Name
- 1-{2-[(4-CHLOROPHENYL)AMINO]-2-OXOETHYL}-N-(1-ISOPROPYLPIPERIDIN-4-YL)-1H-INDOLE-2-CARBOXAMIDE
- DrugBank Accession Number
- DB07974
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 452.976
Monoisotopic: 452.197903899 - Chemical Formula
- C25H29ClN4O2
- 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 / Anilides / Indoles / 2-heteroaryl carboxamides / Pyrrole carboxamides / N-arylamides / Chlorobenzenes / Substituted pyrroles / Aryl chlorides / Piperidines show 10 more
- Substituents
- 2-heteroaryl carboxamide / Amine / Amino acid or derivatives / Anilide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Carbonyl group show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- monochlorobenzenes, indolecarboxamide, amidopiperidine (CHEBI:47487)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BDLMBQRBNPDCSS-UHFFFAOYSA-N
- InChI
- InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
- IUPAC Name
- 1-{[(4-chlorophenyl)carbamoyl]methyl}-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide
- SMILES
- CC(C)N1CCC(CC1)NC(=O)C1=CC2=C(C=CC=C2)N1CC(=O)NC1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6540268
- PubChem Substance
- 99444445
- ChemSpider
- 5022667
- BindingDB
- 12400
- ChEMBL
- CHEMBL368238
- ZINC
- ZINC000013646547
- PDBe Ligand
- IIE
- PDB Entries
- 2bqw
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 0.00697 mg/mL ALOGPS logP 4.49 ALOGPS logP 3.61 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 13.29 Chemaxon pKa (Strongest Basic) 9.15 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.37 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 129.68 m3·mol-1 Chemaxon Polarizability 48.52 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 + 0.9872 Blood Brain Barrier - 0.5915 Caco-2 permeable - 0.6257 P-glycoprotein substrate Substrate 0.8449 P-glycoprotein inhibitor I Inhibitor 0.9395 P-glycoprotein inhibitor II Inhibitor 0.8491 Renal organic cation transporter Non-inhibitor 0.5418 CYP450 2C9 substrate Non-substrate 0.8401 CYP450 2D6 substrate Non-substrate 0.7184 CYP450 3A4 substrate Substrate 0.8017 CYP450 1A2 substrate Non-inhibitor 0.7785 CYP450 2C9 inhibitor Inhibitor 0.63 CYP450 2D6 inhibitor Non-inhibitor 0.5856 CYP450 2C19 inhibitor Inhibitor 0.8634 CYP450 3A4 inhibitor Inhibitor 0.6615 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8553 Ames test Non AMES toxic 0.7242 Carcinogenicity Non-carcinogens 0.8268 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6806 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8467 hERG inhibition (predictor II) Inhibitor 0.8721
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-0003900000-27a095d1b80fc86384e9 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-3551900000-fccf179f1ca026874157 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0723900000-4cca0df2b7451250d6f5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00ec-9837500000-17923d3236420bd94b97 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f9x-2529200000-c4b0480582916ada8167 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001j-5953200000-65f13ec5dce92d3ddf53 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]- 201.33379 predictedDeepCCS 1.0 (2019) [M+H]+ 203.7001 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.78493 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