NAV

ORE-1001

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

Identification

Generic Name
ORE-1001
DrugBank Accession Number
DB12271
Background

ORE1001 has been used in trials studying the treatment of Mild to Moderate Ulcerative Colitis. It is an ACE2 inhibitor.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 428.31
Monoisotopic: 427.106561653
Chemical Formula
C19H23Cl2N3O4
Synonyms
Not Available
External IDs
  • GL-1001
  • GL1001
  • MLN-4760
  • MLN4760
  • ORE-1001
  • ORE-1001 FREE ACID
  • ORE1001

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarboxypeptidase N catalytic chainNot AvailableHumans
UCarboxypeptidase N subunit 2Not AvailableHumans
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Histidine and derivatives
Alternative Parents
Leucine and derivatives / L-alpha-amino acids / Imidazolyl carboxylic acids and derivatives / Dichlorobenzenes / Aralkylamines / Aryl chlorides / Dicarboxylic acids and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Amino acids
show 8 more
Substituents
1,3-dichlorobenzene / Alpha-amino acid / Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4LD0ZHV25K
CAS number
305335-31-3
InChI Key
NTCCRGGIJNDEAB-IRXDYDNUSA-N
InChI
InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1
IUPAC Name
(2S)-2-{[(1S)-1-carboxy-2-{1-[(3,5-dichlorophenyl)methyl]-1H-imidazol-5-yl}ethyl]amino}-4-methylpentanoic acid
SMILES
CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
448281
PubChem Substance
347828542
ChemSpider
395128
BindingDB
21489
ChEMBL
CHEMBL429844
ZINC
ZINC000001549629
PDBe Ligand
XX5
PDB Entries
1r4l

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Unknown StatusTreatmentMild to Moderate Ulcerative Colitis1

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 Solubility0.018 mg/mLALOGPS
logP1.64ALOGPS
logP-1.3Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.48Chemaxon
pKa (Strongest Basic)10.15Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area104.45 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity106.2 m3·mol-1Chemaxon
Polarizability42.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Carboxypeptidase N catalytic chain
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Protects the body from potent vasoactive and inflammatory peptides containing C-terminal Arg or Lys (such as kinins or anaphylatoxins) which are released into the circulation.
Gene Name
CPN1
Uniprot ID
P15169
Uniprot Name
Carboxypeptidase N catalytic chain
Molecular Weight
52285.935 Da
Details2. Carboxypeptidase N subunit 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Enzyme regulator activity
Specific Function
The 83 kDa subunit binds and stabilizes the catalytic subunit at 37 degrees Celsius and keeps it in circulation. Under some circumstances it may be an allosteric modifier of the catalytic subunit.
Gene Name
CPN2
Uniprot ID
P22792
Uniprot Name
Carboxypeptidase N subunit 2
Molecular Weight
60556.01 Da

Drug created at October 20, 2016 21:47 / Updated at June 12, 2020 16:53