N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02477
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
- DrugBank Accession Number
- DB02477
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide (DB02477)
- Weight
- Average: 596.8038
Monoisotopic: 596.405004182 - Chemical Formula
- C33H52N6O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycylpeptide N-tetradecanoyltransferase Not Available Yeast - 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 dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Dipeptides
- Alternative Parents
- N-acyl-alpha amino acids and derivatives / Serine and derivatives / Alpha amino acid amides / Phenylbutylamines / Phenylacetamides / N-acyl amines / N-substituted imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds show 6 more
- Substituents
- Alcohol / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-dipeptide / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzenoid show 26 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 164931-25-3
- InChI Key
- WHLPIOSHBKQGHA-KYJUHHDHSA-N
- InChI
- InChI=1S/C33H52N6O4/c1-25-35-20-22-39(25)21-8-6-11-27-13-15-28(16-14-27)23-31(41)37-30(24-40)33(43)38-29(12-5-7-18-34)32(42)36-19-17-26-9-3-2-4-10-26/h13-16,20,22,26,29-30,40H,2-12,17-19,21,23-24,34H2,1H3,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1
- IUPAC Name
- (2S)-6-amino-N-(2-cyclohexylethyl)-2-[(2S)-3-hydroxy-2-(2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetamido)propanamido]hexanamide
- SMILES
- CC1=NC=CN1CCCCC1=CC=C(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC2CCCCC2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446385
- PubChem Substance
- 46504453
- ChemSpider
- 393759
- BindingDB
- 50034993
- ChEMBL
- CHEMBL6269
- ZINC
- ZINC000014880363
- PDBe Ligand
- MIM
- PDB Entries
- 1iyk / 2nmt
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 0.00299 mg/mL ALOGPS logP 3.59 ALOGPS logP 2.39 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 12.2 Chemaxon pKa (Strongest Basic) 10.2 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 151.37 Å2 Chemaxon Rotatable Bond Count 19 Chemaxon Refractivity 168.82 m3·mol-1 Chemaxon Polarizability 68.48 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.816 Blood Brain Barrier - 0.9335 Caco-2 permeable - 0.7888 P-glycoprotein substrate Substrate 0.7942 P-glycoprotein inhibitor I Non-inhibitor 0.8944 P-glycoprotein inhibitor II Non-inhibitor 0.8896 Renal organic cation transporter Non-inhibitor 0.7977 CYP450 2C9 substrate Non-substrate 0.7671 CYP450 2D6 substrate Non-substrate 0.8014 CYP450 3A4 substrate Non-substrate 0.6334 CYP450 1A2 substrate Non-inhibitor 0.9082 CYP450 2C9 inhibitor Non-inhibitor 0.8218 CYP450 2D6 inhibitor Non-inhibitor 0.8671 CYP450 2C19 inhibitor Non-inhibitor 0.7807 CYP450 3A4 inhibitor Non-inhibitor 0.7533 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9026 Ames test Non AMES toxic 0.8188 Carcinogenicity Non-carcinogens 0.8771 Biodegradation Not ready biodegradable 0.9373 Rat acute toxicity 2.3197 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9606 hERG inhibition (predictor II) Inhibitor 0.6361
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 286.1300531 predictedDarkChem Lite v0.1.0 [M-H]- 236.83713 predictedDeepCCS 1.0 (2019) [M+H]+ 284.2131531 predictedDarkChem Lite v0.1.0 [M+H]+ 238.99242 predictedDeepCCS 1.0 (2019) [M+Na]+ 283.6410531 predictedDarkChem Lite v0.1.0 [M+Na]+ 245.91347 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Adds a myristoyl group to the N-terminal glycine residue of certain cellular proteins. Substrate specificity requires an N-terminal glycine in the nascent polypeptide substrates. Ser is present at position 5 in almost all known N-myristoyl proteins and Lys is commonly encountered at postion 6. Basic residues are preferred at positions 7 and 8.
- Specific Function
- glycylpeptide N-tetradecanoyltransferase activity
- Gene Name
- NMT1
- Uniprot ID
- P30418
- Uniprot Name
- Glycylpeptide N-tetradecanoyltransferase
- Molecular Weight
- 51876.7 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17