CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
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Identification
- Generic Name
- CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE
- DrugBank Accession Number
- DB07569
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 349.491
Monoisotopic: 349.182397813 - Chemical Formula
- C18H27N3O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
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 methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Methionine and derivatives
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / N-arylamides / Pyridines and derivatives / Fatty amides / Heteroaromatic compounds / Secondary carboxylic acid amides / Sulfenyl compounds / Dialkylthioethers / Azacyclic compounds show 4 more
- Substituents
- Alpha-amino acid amide / Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Dialkylthioether / Fatty acyl / Fatty amide / Heteroaromatic compound / Hydrocarbon derivative show 15 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
- OCZKGSPGDOPDAI-LZWOXQAQSA-N
- InChI
- InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1
- IUPAC Name
- (2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide
- SMILES
- [H][C@@](CCSC)(NC(=O)[C@]1([H])CC[C@]([H])(C)CC1)C(=O)NC1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2w09
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 0.00798 mg/mL ALOGPS logP 2.15 ALOGPS logP 2.51 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.4 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 7 Chemaxon Refractivity 98.9 m3·mol-1 Chemaxon Polarizability 39.05 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 + 0.967 Blood Brain Barrier + 0.8779 Caco-2 permeable - 0.5252 P-glycoprotein substrate Substrate 0.7521 P-glycoprotein inhibitor I Non-inhibitor 0.5411 P-glycoprotein inhibitor II Non-inhibitor 0.9616 Renal organic cation transporter Non-inhibitor 0.7981 CYP450 2C9 substrate Non-substrate 0.8174 CYP450 2D6 substrate Non-substrate 0.7619 CYP450 3A4 substrate Substrate 0.5451 CYP450 1A2 substrate Non-inhibitor 0.9076 CYP450 2C9 inhibitor Non-inhibitor 0.715 CYP450 2D6 inhibitor Non-inhibitor 0.9409 CYP450 2C19 inhibitor Non-inhibitor 0.6406 CYP450 3A4 inhibitor Non-inhibitor 0.6942 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9375 Ames test Non AMES toxic 0.8112 Carcinogenicity Non-carcinogens 0.943 Biodegradation Not ready biodegradable 0.9963 Rat acute toxicity 2.2974 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9502 hERG inhibition (predictor II) Non-inhibitor 0.5539
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0019000000-79c4219f351be6ff8860 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0029000000-022a47e9750ad7c6ad5b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2956000000-09b6b3932d5c8e711794 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006w-7339000000-4777895de1a002bf45b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6s-9501000000-94a7609ef114807de28d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9303000000-6c84b03c434bd88b3685 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]- 185.10779 predictedDeepCCS 1.0 (2019) [M+H]+ 187.50337 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.41588 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLanosterol 14-alpha demethylase
- 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