NAV

Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate

Identification

Generic Name
Tert-butyl N-[(2S,5R)-6-[[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
DrugBank Accession Number
DB04353
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 685.822
Monoisotopic: 685.347548873
Chemical Formula
C38H47N5O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DDOOHEYBNHOFCV-ORYMTKCHSA-N
InChI
InChI=1S/C38H47N5O7/c1-38(2,3)50-37(49)43-30(22-26-15-9-5-10-16-26)32(44)24-28(21-25-13-7-4-8-14-25)35(47)41-29(19-20-33(39)45)36(48)42-31(34(40)46)23-27-17-11-6-12-18-27/h4-18,28-31H,19-24H2,1-3H3,(H2,39,45)(H2,40,46)(H,41,47)(H,42,48)(H,43,49)/t28-,29-,30-,31-/m0/s1
IUPAC Name
tert-butyl N-[(2S,5S)-5-benzyl-5-{[(1S)-3-carbamoyl-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propyl]carbamoyl}-3-oxo-1-phenylpentan-2-yl]carbamate
SMILES
[H]N([H])C(=O)CC[C@H](N([H])C(=O)[C@H](CC(=O)[C@H](CC1=CC=CC=C1)N([H])C(=O)OC(C)(C)C)CC1=CC=CC=C1)C(=O)N([H])[C@@H](CC1=CC=CC=C1)C(=O)N([H])[H]

References

General References
Not Available
PubChem Compound
6323486
PubChem Substance
46507702
PDBe Ligand
Q50
PDB Entries
1izh / 1izi

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 Solubility0.00138 mg/mLALOGPS
logP2.84ALOGPS
logP3.46Chemaxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.13Chemaxon
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area199.78 Å2Chemaxon
Rotatable Bond Count20Chemaxon
Refractivity187.35 m3·mol-1Chemaxon
Polarizability71.98 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9062
Blood Brain Barrier+0.769
Caco-2 permeable-0.7371
P-glycoprotein substrateSubstrate0.7561
P-glycoprotein inhibitor IInhibitor0.6013
P-glycoprotein inhibitor IINon-inhibitor0.8262
Renal organic cation transporterNon-inhibitor0.9332
CYP450 2C9 substrateNon-substrate0.8263
CYP450 2D6 substrateNon-substrate0.835
CYP450 3A4 substrateSubstrate0.5901
CYP450 1A2 substrateNon-inhibitor0.78
CYP450 2C9 inhibitorNon-inhibitor0.7705
CYP450 2D6 inhibitorNon-inhibitor0.8567
CYP450 2C19 inhibitorInhibitor0.5071
CYP450 3A4 inhibitorInhibitor0.7117
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6686
Ames testNon AMES toxic0.836
CarcinogenicityNon-carcinogens0.8417
BiodegradationNot ready biodegradable0.9914
Rat acute toxicity2.5817 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9883
hERG inhibition (predictor II)Non-inhibitor0.8122
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/MSsplash10-0159-0000096000-84b8810c696cbebe48cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0000029000-d03a42afdb5e1f1d4350
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-2300292000-81d7fc0b76cb22b12ea1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-7143769000-7809ed1fb72ff7ee848f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1954330000-f05a438460a71c74aa0f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-4592510000-b3b39b84a6d248372dd8
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12499
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161898.155 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