3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide
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Identification
- Generic Name
- 3-(6-Aminopyridin-3-Yl)-N-Methyl-N-[(1-Methyl-1h-Indol-2-Yl)Methyl]Acrylamide
- DrugBank Accession Number
- DB01865
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 320.3883
Monoisotopic: 320.163711282 - Chemical Formula
- C19H20N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnoyl-[acyl-carrier-protein] reductase [NADH] FabI Not Available Escherichia coli (strain K12) - 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 n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- N-alkylindoles
- Direct Parent
- N-alkylindoles
- Alternative Parents
- Indoles / Aminopyridines and derivatives / N-methylpyrroles / Imidolactams / Benzenoids / Tertiary carboxylic acid amides / Heteroaromatic compounds / Amino acids and derivatives / Azacyclic compounds / Primary amines show 4 more
- Substituents
- Amine / Amino acid or derivatives / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound show 16 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
- AKFPMLBVLWZSQX-CSKARUKUSA-N
- InChI
- InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
- IUPAC Name
- (2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]prop-2-enamide
- SMILES
- CN(CC1=CC2=C(C=CC=C2)N1C)C(=O)\C=C\C1=CN=C(N)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287720
- PubChem Substance
- 46506837
- ChemSpider
- 4450032
- BindingDB
- 8720
- ChEMBL
- CHEMBL297053
- ZINC
- ZINC000029401008
- PDBe Ligand
- AYM
- PDB Entries
- 1lxc
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 0.0321 mg/mL ALOGPS logP 2.42 ALOGPS logP 2.29 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 6.45 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 64.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 98.01 m3·mol-1 Chemaxon Polarizability 36.34 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9861 Caco-2 permeable + 0.6543 P-glycoprotein substrate Substrate 0.6963 P-glycoprotein inhibitor I Non-inhibitor 0.5057 P-glycoprotein inhibitor II Inhibitor 0.7155 Renal organic cation transporter Non-inhibitor 0.5593 CYP450 2C9 substrate Non-substrate 0.8188 CYP450 2D6 substrate Non-substrate 0.6367 CYP450 3A4 substrate Substrate 0.7093 CYP450 1A2 substrate Inhibitor 0.7663 CYP450 2C9 inhibitor Non-inhibitor 0.8357 CYP450 2D6 inhibitor Non-inhibitor 0.6564 CYP450 2C19 inhibitor Non-inhibitor 0.6829 CYP450 3A4 inhibitor Non-inhibitor 0.8231 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5897 Ames test AMES toxic 0.6002 Carcinogenicity Non-carcinogens 0.9156 Biodegradation Not ready biodegradable 0.9846 Rat acute toxicity 2.8045 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9495 hERG inhibition (predictor II) Non-inhibitor 0.51
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0109000000-a5ccd3cdac5cd2a0557b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0309000000-1e95a1b02a28fba60129 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0036-0900000000-3c67877af66577c0ee2d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0901000000-3dbc5556e3b8f5ed3bcc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-015c-2900000000-b04b64de1763f3c3e213 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0910000000-21eb1e6438b297e02951 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]- 176.06383 predictedDeepCCS 1.0 (2019) [M+H]+ 178.42183 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.48726 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used i...
- Gene Name
- fabI
- Uniprot ID
- P0AEK4
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 27863.645 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52