3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
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Identification
- Generic Name
- 3-[(Acetyl-Methyl-Amino)-Methyl]-4-Amino-N-Methyl-N-(1-Methyl-1h-Indol-2-Ylmethyl)-Benzamide
- DrugBank Accession Number
- DB03534
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 378.4674
Monoisotopic: 378.205576096 - Chemical Formula
- C22H26N4O2
- 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 aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzamides
- Alternative Parents
- N-alkylindoles / Indoles / Benzamides / Aniline and substituted anilines / Benzoyl derivatives / N-methylpyrroles / Tertiary carboxylic acid amides / Acetamides / Heteroaromatic compounds / Amino acids and derivatives show 6 more
- Substituents
- Acetamide / Amine / Amino acid or derivatives / Aminobenzamide / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzoyl / Carbonyl group show 19 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
- AWTBJNJPBKTHEV-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
- IUPAC Name
- 4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3-[(N-methylacetamido)methyl]benzamide
- SMILES
- CN(CC1=C(N)C=CC(=C1)C(=O)N(C)CC1=CC2=C(C=CC=C2)N1C)C(C)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447018
- PubChem Substance
- 46504609
- ChemSpider
- 394230
- BindingDB
- 8716
- ChEMBL
- CHEMBL109420
- ZINC
- ZINC000000591143
- PDBe Ligand
- ZAM
- PDB Entries
- 1lx6
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 0.0346 mg/mL ALOGPS logP 3.02 ALOGPS logP 1.58 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 2.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 71.57 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 112.92 m3·mol-1 Chemaxon Polarizability 42.28 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 + 0.9779 Caco-2 permeable + 0.6054 P-glycoprotein substrate Substrate 0.6262 P-glycoprotein inhibitor I Non-inhibitor 0.586 P-glycoprotein inhibitor II Inhibitor 0.6454 Renal organic cation transporter Non-inhibitor 0.5997 CYP450 2C9 substrate Non-substrate 0.8413 CYP450 2D6 substrate Non-substrate 0.6422 CYP450 3A4 substrate Substrate 0.7255 CYP450 1A2 substrate Inhibitor 0.5867 CYP450 2C9 inhibitor Non-inhibitor 0.7318 CYP450 2D6 inhibitor Non-inhibitor 0.7064 CYP450 2C19 inhibitor Non-inhibitor 0.5354 CYP450 3A4 inhibitor Non-inhibitor 0.6023 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5105 Ames test Non AMES toxic 0.7057 Carcinogenicity Non-carcinogens 0.847 Biodegradation Not ready biodegradable 0.9716 Rat acute toxicity 2.5316 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9721 hERG inhibition (predictor II) Inhibitor 0.6903
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0109000000-15049606fb8a08066fd4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00kr-0609000000-9f79aab277bcc9859664 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0921000000-5d651b67e629f776d5b2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0209000000-89664f1cb46398f971f8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0563-0933000000-8508b154c31ad6dffa6f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02cu-0945000000-e78ddcf3003f0dbc0fdc 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]- 182.1548 predictedDeepCCS 1.0 (2019) [M+H]+ 184.5128 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.3495 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