NAV

4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide

Identification

Generic Name
4-Amino-N-{4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide
DrugBank Accession Number
DB04373
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 531.6856
Monoisotopic: 531.309706815
Chemical Formula
C32H41N3O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UPlasmepsin-2 Not Available Plasmodium falciparum
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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 byClassyfire
Description
This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Aminobenzamides/Benzamides/m-Xylenes/Phenoxy compounds/Phenol ethers/Aniline and substituted anilines/Benzoyl derivatives/Alkyl aryl ethers/Secondary carboxylic acid amides/二级醇
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Substituents
Alcohol/Alkyl aryl ether/Amine/Amino acid or derivatives/Aminobenzamide/Aminobenzoic acid or derivatives/Amphetamine or derivatives/Aniline or substituted anilines/Aromatic homomonocyclic compound/Benzamide
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Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WQUBEIMCFHCJCO-AWCRTANDSA-N
InChI
InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1
IUPAC Name
N-[(2S,3S,5S)-5-[(3-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide
SMILES
CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=CC(N)=C1

References

一般References
Not Available
PubChem Compound
446912
PubChem Substance
46505068
ChemSpider
394146
ZINC
ZINC000015658067
PDBe Ligand
R36
PDB Entries
1lee

Clinical Trials

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Phase Status Purpose Conditions Count

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 0.000377 mg/mL ALOGPS
logP 4.14 ALOGPS
logP 4.96 Chemaxon
logS -6.2 ALOGPS
pKa (Strongest Acidic) 13.5 Chemaxon
pKa (Strongest Basic) 3.26 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 5 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 113.68 Å2 Chemaxon
Rotatable Bond Count 13 Chemaxon
Refractivity 156.13 m3·mol-1 Chemaxon
Polarizability 59.66 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 + 0.5813
Blood Brain Barrier - 0.9618
Caco-2 permeable - 0.7777
P-glycoprotein substrate Substrate 0.6607
P-glycoprotein inhibitor I Non-inhibitor 0.6657
P-glycoprotein inhibitor II Inhibitor 0.5272
Renal organic cation transporter Non-inhibitor 0.9458
CYP450 2C9 substrate Non-substrate 0.7739
CYP450 2D6 substrate Non-substrate 0.791
CYP450 3A4 substrate Substrate 0.6511
CYP450 1A2 substrate Non-inhibitor 0.7927
CYP450 2C9 inhibitor Non-inhibitor 0.7804
CYP450 2D6 inhibitor Non-inhibitor 0.8784
CYP450 2C19 inhibitor Non-inhibitor 0.7148
CYP450 3A4 inhibitor Non-inhibitor 0.6646
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7953
Ames test Non AMES toxic 0.7935
Carcinogenicity Non-carcinogens 0.8865
Biodegradation Not ready biodegradable 0.9911
Rat acute toxicity 2.3747 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9939
hERG inhibition (predictor II) Non-inhibitor 0.6144
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

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

Targets

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Details 1.Plasmepsin-2
Kind
Protein
Organism
Plasmodium falciparum
Pharmacological action
Unknown
General Function
Aspartic-type endopeptidase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P46925
Uniprot Name
Plasmepsin-2
分子量
51489.41 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52