NAV

2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE

Identification

Generic Name
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE
DrugBank Accession Number
DB07749
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 304.3841
Monoisotopic: 304.178692644
Chemical Formula
C17H24N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UChymotrypsinogen BNot AvailableHumans
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
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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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
Leucine and derivatives
Alternative Parents
N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Amphetamines and derivatives / N-acyl amines / Acetamides / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
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Substituents
Acetamide / Aldehyde / Alpha-amino acid amide / Amphetamine or derivatives / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxamide group / Fatty acyl / Fatty amide
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QRDDFQYJOFVDNR-HOTGVXAUSA-N
InChI
InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1
IUPAC Name
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILES
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O

References

General References
Not Available
PubChem Compound
5288190
PubChem Substance
99444220
ChemSpider
4450402
ZINC
ZINC000003874344
PDBe Ligand
FAF
PDB Entries
1ggd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0417 mg/mLALOGPS
logP1.47ALOGPS
logP1.46Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.68Chemaxon
pKa (Strongest Basic)-1.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.27 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity84.61 m3·mol-1Chemaxon
Polarizability33.44 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9773
Blood Brain Barrier+0.8448
Caco-2 permeable-0.647
P-glycoprotein substrateSubstrate0.5693
P-glycoprotein inhibitor INon-inhibitor0.6694
P-glycoprotein inhibitor IINon-inhibitor0.9532
Renal organic cation transporterNon-inhibitor0.9554
CYP450 2C9 substrateNon-substrate0.8409
CYP450 2D6 substrateNon-substrate0.7748
CYP450 3A4 substrateNon-substrate0.5962
CYP450 1A2 substrateNon-inhibitor0.9013
CYP450 2C9 inhibitorNon-inhibitor0.8775
CYP450 2D6 inhibitorNon-inhibitor0.8946
CYP450 2C19 inhibitorNon-inhibitor0.6897
CYP450 3A4 inhibitorNon-inhibitor0.6405
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8625
Ames testNon AMES toxic0.9529
CarcinogenicityNon-carcinogens0.7778
BiodegradationNot ready biodegradable0.8947
Rat acute toxicity1.9728 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9932
hERG inhibition (predictor II)Non-inhibitor0.9609
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-5930000000-10f16d6f793e6a4ac575
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0966000000-2261c936deee5efd2d8c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2579000000-62af70a7a9e1e9afc651
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-7930000000-d2970b59cb5fc3562e49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f77-2920000000-158043936484d6b681ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014m-9700000000-7d97ede9870fe8d988b4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-713c5afb50736a7971d4
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.70436
predicted
DeepCCS 1.0 (2019)
[M+H]+172.10007
predicted
DeepCCS 1.0 (2019)
[M+Na]+178.06242
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chymotrypsinogen B
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
CTRB1
Uniprot ID
P17538
Uniprot Name
Chymotrypsinogen B
Molecular Weight
27869.74 Da
References
  1. 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 21:25 / Updated at June 12, 2020 16:52