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
- 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 0.0321 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
- 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 in the lipid metabolism and in the biotin biosynthesis.
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- 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