NAV

Pexiganan

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Pexiganan
DrugBank Accession Number
DB16293
Background

Pexiganan is under investigation in clinical trial NCT01594762 (Pexiganan Versus Placebo Control for the Treatment of Mild Infections of Diabetic Foot Ulcers).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 2477.224
Monoisotopic: 2475.62974653
Chemical Formula
C122H210N32O22
Synonyms
  • Pexiganan
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
TVF29Q70Q1
CAS number
147664-63-9
InChI Key
KGZGFSNZWHMDGZ-KAYYGGFYSA-N
InChI
InChI=1S/C122H210N32O22/c1-13-77(9)102(152-98(155)71-132)120(174)135-73-100(157)139-86(50-26-35-59-125)110(164)150-96(69-82-44-20-16-21-45-82)118(172)148-93(66-74(3)4)116(170)145-90(54-30-39-63-129)113(167)142-87(51-27-36-60-126)109(163)137-79(11)105(159)141-88(52-28-37-61-127)112(166)143-91(55-31-40-64-130)114(168)149-95(68-81-42-18-15-19-43-81)107(161)134-72-99(156)138-85(49-25-34-58-124)108(162)136-80(12)106(160)147-97(70-83-46-22-17-23-47-83)119(173)153-101(76(7)8)121(175)146-92(56-32-41-65-131)115(169)154-103(78(10)14-2)122(176)151-94(67-75(5)6)117(171)144-89(53-29-38-62-128)111(165)140-84(104(133)158)48-24-33-57-123/h15-23,42-47,74-80,84-97,101-103H,13-14,24-41,48-73,123-132H2,1-12H3,(H2,133,158)(H,134,161)(H,135,174)(H,136,162)(H,137,163)(H,138,156)(H,139,157)(H,140,165)(H,141,159)(H,142,167)(H,143,166)(H,144,171)(H,145,170)(H,146,175)(H,147,160)(H,148,172)(H,149,168)(H,150,164)(H,151,176)(H,152,155)(H,153,173)(H,154,169)/t77-,78-,79-,80-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,101-,102-,103-/m0/s1
IUPAC Name
(2S)-6-amino-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}pentyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]acetamido}hexanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanamido]hexanamido]propanamido]hexanamido]hexanamido]-3-phenylpropanamido]acetamido}hexanamide
SMILES
CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O

References

General References
Not Available
ChemSpider
16742313
ChEMBL
CHEMBL1275802

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentDiabetic Foot Infection2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 mg/mLALOGPS
logP1.1ALOGPS
logP-4.5Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)11.11Chemaxon
Physiological Charge10Chemaxon
Hydrogen Acceptor Count32Chemaxon
Hydrogen Donor Count32Chemaxon
Polar Surface Area914.39 Å2Chemaxon
Rotatable Bond Count94Chemaxon
Refractivity665.29 m3·mol-1Chemaxon
Polarizability271.34 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:18 / Updated at February 21, 2021 18:55