[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine

Identification

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Name
[Cyclohexylethyl]-[[[[4-[2-Methyl-1-Imidazolyl-Butyl]Phenyl]Acetyl]-Seryl]-Lysinyl]-Amine
Accession Number
DB02477  (EXPT02176)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 596.8038
Monoisotopic: 596.405004182
Chemical Formula
C33H52N6O4
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)-1,3-dihydroxy-2-[(1-hydroxy-2-{4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}ethylidene)amino]propylidene]amino}hexanimidic acid
SMILES
[H][C@@](CO)(N=C(O)CC1=CC=C(CCCCN2C=CN=C2C)C=C1)C(O)=N[C@@]([H])(CCCCN)C(O)=NCCC1CCCCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlycylpeptide N-tetradecanoyltransferaseNot AvailableYeast
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446385
PubChem Substance
46504453
ChemSpider
393759
BindingDB
50034993
ChEMBL
CHEMBL6269
HET
MIM
PDB Entries
1iyk / 2nmt

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00816 mg/mLALOGPS
logP4.13ALOGPS
logP1.06ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)5.34ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area161.84 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity170.39 m3·mol-1ChemAxon
Polarizability69.34 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.816
Blood Brain Barrier-0.9335
Caco-2 permeable-0.7888
P-glycoprotein substrateSubstrate0.7942
P-glycoprotein inhibitor INon-inhibitor0.8944
P-glycoprotein inhibitor IINon-inhibitor0.8896
Renal organic cation transporterNon-inhibitor0.7977
CYP450 2C9 substrateNon-substrate0.7671
CYP450 2D6 substrateNon-substrate0.8014
CYP450 3A4 substrateNon-substrate0.6334
CYP450 1A2 substrateNon-inhibitor0.9082
CYP450 2C9 inhibitorNon-inhibitor0.8218
CYP450 2D6 inhibitorNon-inhibitor0.8671
CYP450 2C19 inhibitorNon-inhibitor0.7807
CYP450 3A4 inhibitorNon-inhibitor0.7533
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9026
Ames testNon AMES toxic0.8188
CarcinogenicityNon-carcinogens0.8771
BiodegradationNot ready biodegradable0.9373
Rat acute toxicity2.3197 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9606
hERG inhibition (predictor II)Inhibitor0.6361
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Alpha-dipeptide / N-acyl-alpha amino acid or derivatives / Alpha-amino acid amide / Serine or derivatives / Phenylbutylamine / Alpha-amino acid or derivatives / N-substituted-alpha-amino acid / Phenylacetamide / N-substituted imidazole / Fatty amide
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Yeast
Pharmacological action
Unknown
General Function
Glycylpeptide n-tetradecanoyltransferase activity
Specific 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 ...
Gene Name
NMT1
Uniprot ID
P30418
Uniprot Name
Glycylpeptide N-tetradecanoyltransferase
Molecular Weight
51876.7 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:35