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(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER

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Data Packages
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Identification

Generic Name
(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
DrugBank Accession Number
DB04710
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 618.7216
Monoisotopic: 618.337712478
Chemical Formula
C30H46N6O8
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Oligopeptides
Alternative Parents
Leucine and derivatives / Valine and derivatives / N-acyl-alpha amino acids and derivatives / Alpha amino acid amides / Alanine and derivatives / 2-heteroaryl carboxamides / Fatty acid esters / Pyrrolidine-2-ones / N-acyl amines / Enoate esters
show 12 more
Substituents
2-heteroaryl carboxamide / 2-pyrrolidone / Alanine or derivatives / Alpha,beta-unsaturated carboxylic ester / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Aromatic heteromonocyclic compound / Azacycle / Azole
show 28 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
tripeptide, pyrrolidin-2-ones, isoxazoles (CHEBI:43193)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LIVSSCDUYUOZEL-GLXPMXKMSA-N
InChI
InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
IUPAC Name
ethyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILES
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1

References

General References
Not Available
PubChem Compound
15959287
PubChem Substance
46505902
ChemSpider
4883391
ZINC
ZINC000014881295
PDBe Ligand
I12
PDB Entries
1wof / 2amp

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
PropertyValueSource
Water Solubility0.0744 mg/mLALOGPS
logP1.35ALOGPS
logP0.97Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.71Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area197.83 Å2Chemaxon
Rotatable Bond Count17Chemaxon
Refractivity161.58 m3·mol-1Chemaxon
Polarizability65.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier-0.8952
Caco-2 permeable-0.6837
P-glycoprotein substrateSubstrate0.7439
P-glycoprotein inhibitor IInhibitor0.6036
P-glycoprotein inhibitor IINon-inhibitor0.8692
Renal organic cation transporterNon-inhibitor0.9329
CYP450 2C9 substrateNon-substrate0.9129
CYP450 2D6 substrateNon-substrate0.8042
CYP450 3A4 substrateSubstrate0.5219
CYP450 1A2 substrateNon-inhibitor0.8121
CYP450 2C9 inhibitorNon-inhibitor0.7968
CYP450 2D6 inhibitorNon-inhibitor0.862
CYP450 2C19 inhibitorNon-inhibitor0.7729
CYP450 3A4 inhibitorNon-inhibitor0.7013
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9078
Ames testNon AMES toxic0.6836
CarcinogenicityNon-carcinogens0.8159
BiodegradationNot ready biodegradable0.9351
Rat acute toxicity2.5616 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9298
hERG inhibition (predictor II)Non-inhibitor0.8115
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/MSsplash10-02kd-0275953000-5f619974731ea1b496e4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0010951000-5c240caf2884eadb9993
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-3440690000-09d3b99ecd4af836b3fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3978352000-f635539a1f25b8eb8a9f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000w-9323360000-b19267e90b75377239de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ar-3961031000-c4c06e6af83da0233b7f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-259.48825
predicted
DeepCCS 1.0 (2019)
[M+H]+261.38742
predicted
DeepCCS 1.0 (2019)
[M+Na]+267.45517
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52