NAV

Aclerastide

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

Identification

Generic Name
Aclerastide
DrugBank Accession Number
DB12631
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 913.047
Monoisotopic: 912.481750929
Chemical Formula
C42H64N12O11
Synonyms
  • 1-7-ANGIOTENSIN II, 3-L-NORLEUCINE-5-L-ISOLEUCINE
  • Aclerastide
  • ASP-ARG-NLE-TYR-ILE-HIS-PRO
  • NorLeu3-A(1-7)
  • NORLEU3-ANGIOTENSIN(1-7)
  • NorLeu3-Angiotensin(1-7) [NorLeu3-A(1-7)]
External IDs
  • DSC 127
  • DSC-127
  • DSC127
  • USB 001
  • USB 005
  • USB-001
  • USB001
  • USB005
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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

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
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
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
1-hydroxy-2-unsubstituted benzenoid / Alpha-amino acid amide / Alpha-amino acid or derivatives / Alpha-oligopeptide / Amine / Amino acid / Amino acid or derivatives / Amphetamine or derivatives / Aromatic heteromonocyclic compound / Aspartic acid or derivatives
show 43 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
YYD6UT8T47
CAS number
227803-63-6
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

References

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

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentDiabetic Foot Ulcers (DFUs)3
2CompletedTreatmentDiabetic Foot Ulcers (DFUs) / Foot, Diabetic1
1CompletedTreatmentHealthy Volunteers (HV)1

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/MSsplash10-0gvk-0180061196-89d2d61c6d9e1a3e60b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-2111011192-9712199a4eb015f8fd46
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-1257034983-b1afa04b263f5539cbec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f96-2210052290-fdb6a0b956a5c2669855
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05bs-3936005840-ea7e6d92485916fceae3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0imi-4866024930-712a7dc38d30371675c7
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-301.5532
predicted
DeepCCS 1.0 (2019)
[M+H]+303.2769
predicted
DeepCCS 1.0 (2019)
[M+Na]+309.60587
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:20 / Updated at October 03, 2023 22:09