Identification
- Generic Name
- N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide
- DrugBank Accession Number
- DB07560
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide (DB07560)
- Weight
- Average: 303.3993
Monoisotopic: 303.194677059 - Chemical Formula
- C17H25N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ULanosterol 14-alpha demethylase Not Available Mycobacterium tuberculosis - 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-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Valine and derivatives / Alpha amino acid amides / N-arylamides / Pyridines and derivatives / Fatty amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide / Heteroaromatic compound / Hydrocarbon derivative / N-acyl-alpha amino acid or derivatives show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VYLDPSVXLWTIAJ-HNNXBMFYSA-N
- InChI
- InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1
- IUPAC Name
- (2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide
- SMILES
- [H][C@](NC(=O)C1CCCCC1)(C(C)C)C(=O)NC1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25134246
- PubChem Substance
- 99444031
- ChemSpider
- 25057430
- ZINC
- ZINC000000248322
- PDBe Ligand
- CII
- PDB Entries
- 2w0a
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 0.207 mg/mL ALOGPS logP 2.33 ALOGPS logP 2.46 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 12.36 Chemaxon pKa (Strongest Basic) 5.63 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.09 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 86.26 m3·mol-1 Chemaxon Polarizability 33.7 Å3 Chemaxon Number of Rings 2 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 + 0.8959 Blood Brain Barrier + 0.8606 Caco-2 permeable - 0.5181 P-glycoprotein substrate Substrate 0.5387 P-glycoprotein inhibitor I Non-inhibitor 0.6462 P-glycoprotein inhibitor II Non-inhibitor 0.949 Renal organic cation transporter Non-inhibitor 0.8885 CYP450 2C9 substrate Non-substrate 0.8213 CYP450 2D6 substrate Non-substrate 0.8428 CYP450 3A4 substrate Non-substrate 0.5198 CYP450 1A2 substrate Non-inhibitor 0.9628 CYP450 2C9 inhibitor Non-inhibitor 0.7205 CYP450 2D6 inhibitor Non-inhibitor 0.9586 CYP450 2C19 inhibitor Non-inhibitor 0.5 CYP450 3A4 inhibitor Non-inhibitor 0.7156 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7224 Ames test Non AMES toxic 0.8669 Carcinogenicity Non-carcinogens 0.9127 Biodegradation Not ready biodegradable 0.9835 Rat acute toxicity 2.3041 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9773 hERG inhibition (predictor II) Non-inhibitor 0.6801
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01po-9330000000-321b31bec260dc1f6638 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-5922000000-dc6241f1b9d243c1f380 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0309000000-dd81d4af76f0fe4e7630 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-9814000000-610df86063d2a58e6960 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9631000000-fb35691dbdc902cb4fc3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01qa-9400000000-9dfeea9dc1b92d8239e0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-9620000000-1da9a6af16576f23a5fc 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]- 174.26253 predictedDeepCCS 1.0 (2019) [M+H]+ 176.62051 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.82698 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Sterol 14-demethylase activity
- Specific Function
- Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
- Gene Name
- ERG11
- Uniprot ID
- P10614
- Uniprot Name
- Lanosterol 14-alpha demethylase
- Molecular Weight
- 60719.765 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 21:23 / Updated at June 12, 2020 16:52