Ajulemic acid

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

Identification

Name
Ajulemic acid
Accession Number
DB12193
Type
Small Molecule
Groups
Investigational
Description

Ajulemic acid has been used in trials studying the treatment of Cystic Fibrosis, Dermatomyositis, and Diffuse Cutaneous Systemic Sclerosis.

Structure
Thumb
Synonyms
Not Available
External IDs
CPL 7075 / CPL-7075 / HU-239 / IP-751 / JBT-101
Categories
UNII
OGN7X90BT8
CAS number
137945-48-3
Weight
Average: 400.5509
Monoisotopic: 400.26135964
Chemical Formula
C25H36O4
InChI Key
YCHYFHOSGQABSW-RTBURBONSA-N
InChI
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
IUPAC Name
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromene-9-carboxylic acid
SMILES
[H][C@@]12CC(=CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C)(C)CCCCCC)C(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
DrugInteraction
2,5-Dimethoxy-4-ethylamphetamineThe risk or severity of Tachycardia can be increased when Ajulemic acid is combined with 2,5-Dimethoxy-4-ethylamphetamine.
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 3,4-Methylenedioxyamphetamine.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 4-Bromo-2,5-dimethoxyamphetamine.
4-MethoxyamphetamineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 4-Methoxyamphetamine.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 5-methoxy-N,N-dimethyltryptamine.
7-NitroindazoleThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with 7-Nitroindazole.
AcebutololThe risk or severity of Tachycardia can be increased when Ajulemic acid is combined with Acebutolol.
AcepromazineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with Acepromazine.
AceprometazineThe risk or severity of adverse effects can be increased when Ajulemic acid is combined with Aceprometazine.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
3083542
PubChem Substance
347828478
ChemSpider
2340729
BindingDB
50005920
ChEMBL
CHEMBL456341
HET
AJA
Wikipedia
Ajulemic_acid
PDB Entries
2om9

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Active Not RecruitingTreatmentDermatomyositis1
2Active Not RecruitingTreatmentDiffuse Cutaneous Systemic Sclerosis1
2CompletedTreatmentCystic Fibrosis (CF)1
2RecruitingTreatmentLupus / Systemic Lupus Erythematosus (SLE)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 Solubility0.00125 mg/mLALOGPS
logP6.21ALOGPS
logP6.61ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.07ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity116.68 m3·mol-1ChemAxon
Polarizability47.46 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
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 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
2,2-dimethyl-1-benzopyrans
Alternative Parents
Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2,2-dimethyl-1-benzopyran / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Phenol / Benzenoid / Carboxylic acid derivative / Carboxylic acid / Ether / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:35 / Updated on November 02, 2018 07:21