NAV

3-(10-methyl-9-anthryl)propanoic acid

Identification

Generic Name
3-(10-methyl-9-anthryl)propanoic acid
DrugBank Accession Number
DB07371
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 264.3184
Monoisotopic: 264.115029756
Chemical Formula
C18H16O2
Synonyms
  • 3-(10-methyl-9-anthryl)propionic acid
  • 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID
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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
TargetActionsOrganism
UIg gamma-1 chain C regionNot 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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Not Available
Direct Parent
Anthracenes
Alternative Parents
Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Anthracene / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
monocarboxylic acid, anthracenes (CHEBI:40677)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CKQINRXZVYBCSC-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)
IUPAC Name
3-(10-methylanthracen-9-yl)propanoic acid
SMILES
CC1=C2C=CC=CC2=C(CCC(O)=O)C2=C1C=CC=C2

References

General References
Not Available
PubChem Compound
446967
PubChem Substance
99443842
ChemSpider
394186
ChEBI
40677
ZINC
ZINC000002047784
PDBe Ligand
AN1
PDB Entries
1lo3

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000216 mg/mLALOGPS
logP4.54ALOGPS
logP4.55Chemaxon
logS-6.1ALOGPS
pKa (Strongest Acidic)5.03Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity79.91 m3·mol-1Chemaxon
Polarizability29.65 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9962
Blood Brain Barrier+0.9419
Caco-2 permeable+0.8167
P-glycoprotein substrateNon-substrate0.6106
P-glycoprotein inhibitor INon-inhibitor0.8721
P-glycoprotein inhibitor IINon-inhibitor0.9387
Renal organic cation transporterNon-inhibitor0.8742
CYP450 2C9 substrateNon-substrate0.7217
CYP450 2D6 substrateNon-substrate0.8991
CYP450 3A4 substrateNon-substrate0.6668
CYP450 1A2 substrateInhibitor0.921
CYP450 2C9 inhibitorNon-inhibitor0.9488
CYP450 2D6 inhibitorNon-inhibitor0.933
CYP450 2C19 inhibitorNon-inhibitor0.9063
CYP450 3A4 inhibitorNon-inhibitor0.9345
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9524
Ames testNon AMES toxic0.7739
CarcinogenicityNon-carcinogens0.861
BiodegradationNot ready biodegradable0.6219
Rat acute toxicity2.2708 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8994
hERG inhibition (predictor II)Non-inhibitor0.8917
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0rka-0190000000-5d4c2203be8a8d4bad55
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-fa7563fc21ad99b64485
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1090000000-b2b78ee5c957bf614a63
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-061902ee68f44ad6041c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-2090000000-9a47ae0139c86e6c66b2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbc-0290000000-6fdb9e1917f24add3490
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fr6-2590000000-d996e2f5672fdf78cc21
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.49692
predicted
DeepCCS 1.0 (2019)
[M+H]+160.8549
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.94806
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ig gamma-1 chain C region
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Immunoglobulin receptor binding
Specific Function
Not Available
Gene Name
IGHG1
Uniprot ID
P01857
Uniprot Name
Ig gamma-1 chain C region
Molecular Weight
36105.695 Da
References
  1. 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. [Article]

Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52