ORE-1001

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

Identification

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Name
ORE-1001
Accession Number
DB12271  (DB06387)
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
GL1001 / MLN-4760 / MLN4760 / ORE-1001 / ORE-1001 FREE ACID / ORE1001
Categories
UNII
4LD0ZHV25K
CAS number
305335-31-3
Weight
Average: 428.31
Monoisotopic: 427.106561653
Chemical Formula
C19H23Cl2N3O4
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
[H][C@@](CC(C)C)(N[C@@]([H])(CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O

Pharmacology

Indication
Not Available
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
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
448281
PubChem Substance
347828542
ChemSpider
395128
BindingDB
21489
ChEMBL
CHEMBL429844
HET
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-0.9ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.66ChemAxon
pKa (Strongest Basic)8.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.45 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity106.2 m3·mol-1ChemAxon
Polarizability42.68 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

Taxonomy

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
Histidine or derivatives / Leucine or derivatives / Alpha-amino acid / L-alpha-amino acid / 1,3-dichlorobenzene / Imidazolyl carboxylic acid derivative / Chlorobenzene / Halobenzene / Aralkylamine / Benzenoid
show 26 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
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 on October 20, 2016 15:47 / Updated on September 02, 2019 19:39