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(6Z)-6-{[(1Z)-1-{[(1R)-1-Carboxy-2-methyl-2-propen-1-yl]imino}-1-hydroxy-3-sulfanyl-2-propanyl]imino}-6-hydroxynorleucine

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Overview

Structure
DrugBank ID
DB02582
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
(6Z)-6-{[(1Z)-1-{[(1R)-1-Carboxy-2-methyl-2-propen-1-yl]imino}-1-hydroxy-3-sulfanyl-2-propanyl]imino}-6-hydroxynorleucine
DrugBank Accession Number
DB02582
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 361.414
Monoisotopic: 361.130756173
Chemical Formula
C14H23N3O6S
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
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
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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
BGZJEMYSINIAHS-NWGYLPEXSA-N
InChI
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8?,9?,11-/m1/s1
IUPAC Name
2-amino-5-[(1-{[(1R)-1-carboxy-2-methylprop-2-en-1-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl)-C-hydroxycarbonimidoyl]pentanoic acid
SMILES
[H][C@@](N=C(O)C(CS)N=C(O)CCCC(N)C(O)=O)(C(C)=C)C(O)=O

References

General References
Not Available
PubChem Compound
131704210
PubChem Substance
46506795
ChemSpider
64873359
PDBe Ligand
CDH
PDB Entries
1uzw

Clinical Trials

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 Solubility0.075 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.7Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)2.06Chemaxon
pKa (Strongest Basic)9.42Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area165.8 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity87.95 m3·mol-1Chemaxon
Polarizability36.4 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6848
Blood Brain Barrier+0.5798
Caco-2 permeable-0.7757
P-glycoprotein substrateSubstrate0.5111
P-glycoprotein inhibitor INon-inhibitor0.8167
P-glycoprotein inhibitor IINon-inhibitor0.9951
Renal organic cation transporterNon-inhibitor0.9511
CYP450 2C9 substrateNon-substrate0.8638
CYP450 2D6 substrateNon-substrate0.8208
CYP450 3A4 substrateNon-substrate0.6401
CYP450 1A2 substrateNon-inhibitor0.9066
CYP450 2C9 inhibitorNon-inhibitor0.8431
CYP450 2D6 inhibitorNon-inhibitor0.9013
CYP450 2C19 inhibitorNon-inhibitor0.8648
CYP450 3A4 inhibitorNon-inhibitor0.8558
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9751
Ames testAMES toxic0.6308
CarcinogenicityNon-carcinogens0.9175
BiodegradationReady biodegradable0.5393
Rat acute toxicity2.1072 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9847
hERG inhibition (predictor II)Non-inhibitor0.9634
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-MSsplash10-0006-9454000000-d331bf13efe3fdc1eadc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-02td-0149000000-a0b717636808518ea293
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0329000000-d89589238ff0dcb33b1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4793000000-c7a7497ef932cf82683e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-115a-1951000000-2cc165fa920b37fe5d80
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mk-3900000000-8cda685ca5a8514eeab7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-4920000000-6a10813cf67182ffd079
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]-184.73701
predicted
DeepCCS 1.0 (2019)
[M+H]+187.13258
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.41425
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:43