BMS184394

Identification

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Name
BMS184394
Accession Number
DB03466  (EXPT00057)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 388.4987
Monoisotopic: 388.203844762
Chemical Formula
C26H28O3
InChI Key
AYAJZQYENGWICE-QHCPKHFHSA-N
InChI
InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
IUPAC Name
6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
SMILES
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@@H](O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URetinoic acid receptor gammaNot 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
445575
PubChem Substance
46506504
ChemSpider
393179
BindingDB
31884
ChEMBL
CHEMBL81273
HET
184
PDB Entries
1fcx

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000149 mg/mLALOGPS
logP6.25ALOGPS
logP6.26ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity116.39 m3·mol-1ChemAxon
Polarizability44.42 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.877
Caco-2 permeable+0.7877
P-glycoprotein substrateSubstrate0.6455
P-glycoprotein inhibitor INon-inhibitor0.9007
P-glycoprotein inhibitor IINon-inhibitor0.7202
Renal organic cation transporterNon-inhibitor0.8799
CYP450 2C9 substrateNon-substrate0.7425
CYP450 2D6 substrateNon-substrate0.8926
CYP450 3A4 substrateSubstrate0.5897
CYP450 1A2 substrateNon-inhibitor0.6953
CYP450 2C9 inhibitorNon-inhibitor0.8117
CYP450 2D6 inhibitorNon-inhibitor0.7745
CYP450 2C19 inhibitorNon-inhibitor0.8078
CYP450 3A4 inhibitorNon-inhibitor0.9265
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8526
Ames testNon AMES toxic0.879
CarcinogenicityNon-carcinogens0.7525
BiodegradationNot ready biodegradable0.9553
Rat acute toxicity2.2045 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.992
hERG inhibition (predictor II)Non-inhibitor0.8315
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxylic acids
Alternative Parents
Tetralins / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
2-naphthalenecarboxylic acid / Tetralin / Secondary alcohol / Monocarboxylic acid or derivatives / Carboxylic acid / Carboxylic acid derivative / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Aromatic alcohol
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
Gene Name
RARG
Uniprot ID
P13631
Uniprot Name
Retinoic acid receptor gamma
Molecular Weight
50341.405 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 02, 2019 06:33