Aclerastide

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

Identification

Name
Aclerastide
Accession Number
DB12631
Type
Small Molecule
Groups
Investigational
Description

Aclerastide has been investigated for the treatment of Diabetic Foot, Diabetic Foot Ulcers, and Foot Ulcer, Diabetic.

Structure
Thumb
Synonyms
  • Aclerastide
External IDs
DSC-127 / DSC127 / USB-001
Categories
UNII
YYD6UT8T47
CAS number
227803-63-6
Weight
Average: 913.047
Monoisotopic: 912.481750929
Chemical Formula
C42H64N12O11
InChI Key
RUBMHAHMIJSMHA-LBWFYSSPSA-N
InChI
InChI=1S/C42H64N12O11/c1-4-6-9-28(50-36(59)29(10-7-16-47-42(44)45)49-35(58)27(43)20-33(56)57)37(60)51-30(18-24-12-14-26(55)15-13-24)38(61)53-34(23(3)5-2)39(62)52-31(19-25-21-46-22-48-25)40(63)54-17-8-11-32(54)41(64)65/h12-15,21-23,27-32,34,55H,4-11,16-20,43H2,1-3H3,(H,46,48)(H,49,58)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,56,57)(H,64,65)(H4,44,45,47)/t23-,27-,28-,29-,30-,31-,32-,34-/m0/s1
IUPAC Name
(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES
[H]N([C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(O)=O)C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
9811551
PubChem Substance
347828842
ChemSpider
7987306

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealthy Volunteers1
2CompletedTreatmentDiabetic Foot / Diabetic Foot Ulcers (DFU)1
3TerminatedTreatmentDiabetic Foot Ulcers (DFU)3

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 Solubility0.0352 mg/mLALOGPS
logP-1.4ALOGPS
logP-5.9ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area379.74 Å2ChemAxon
Rotatable Bond Count27ChemAxon
Refractivity232.62 m3·mol-1ChemAxon
Polarizability94.55 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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Tyrosine and derivatives / Phenylalanine and derivatives / Histidine and derivatives / Aspartic acid and derivatives / Isoleucine and derivatives / Proline and derivatives / N-acyl-L-alpha-amino acids / Alpha amino acid amides / Amphetamines and derivatives / Pyrrolidine carboxylic acids
show 18 more
Substituents
Alpha-oligopeptide / Tyrosine or derivatives / Phenylalanine or derivatives / Histidine or derivatives / Isoleucine or derivatives / Aspartic acid or derivatives / Proline or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid
show 43 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:20 / Updated on March 01, 2020 21:16

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