NAV

13-cis-12-(3'-Carboxyphenyl)retinoic acid

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

Identification

Generic Name
13-cis-12-(3'-Carboxyphenyl)retinoic acid
DrugBank Accession Number
DB14097
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 420.549
Monoisotopic: 420.23005951
Chemical Formula
C27H32O4
Synonyms
Not Available
External IDs
  • BMS-181162
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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
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

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

Products

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Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Antiscar13-cis-12-(3'-Carboxyphenyl)retinoic acid (2 g/100g) + Allantoin (2 g/100g) + Epigallocatechin gallate (.3 g/100g) + Onion (.5 g/100g) + Petrolatum (3 g/100g)PatchTopicalBasiem2015-04-012015-04-20US flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Y8U3B6ZM8D
CAS number
141948-79-0
InChI Key
XKKDQOHDTASHCE-PAZAWXFKSA-N
InChI
InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16-,23-13-
IUPAC Name
3-[(1Z,5E,7E)-1-carboxy-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-3-yl]benzoic acid
SMILES
[H]\C(=C(\[H])C1=C(C)CCCC1(C)C)\C(\C)=C(/[H])C([H])=C(\C(C)=C(\[H])C(O)=O)C1=CC(=CC=C1)C(O)=O

References

General References
Not Available
ChemSpider
4943196

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
PatchTopical
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000946 mg/mLALOGPS
logP6.34ALOGPS
logP6.19Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.74Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity129.42 m3·mol-1Chemaxon
Polarizability47.45 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0umi-0139700000-6dff1c3acdb600aa6346
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0009400000-7566abd4d909fda37ca5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-0139200000-26083a2751d3467ee47f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-1009100000-e9e2be7c12cfe661bdd6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029200000-3b50f0ad2be7f1cc7e61
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0550-0397200000-9c22b96ab2fca89a40d1
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at June 18, 2018 18:47 / Updated at June 12, 2020 16:53