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Latanoprost acid

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

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Data Packages
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Identification

Generic Name
Latanoprost acid
DrugBank Accession Number
DB19360
Background

Not Available

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 390.52
Monoisotopic: 390.240624195
Chemical Formula
C23H34O5
Synonyms
  • 13,14-dihydro-17-phenyl trinor pgf2.alpha.
  • 13,14-dihydro-17-phenyl-18,19,20-trinor-pgf2.alpha.
  • 5-heptenoic acid, 7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((3r)-3-hydroxy-5-phenylpentyl)cyclopentyl)-, (5z)-
  • Latanoprost related compound e
External IDs
  • PHXA-85
  • PHXA85
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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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
EJ85341990
CAS number
41639-83-2
InChI Key
HNPFPERDNWXAGS-NFVOFSAMSA-N
InChI
InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
IUPAC Name
(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
SMILES
O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O)CCC1=CC=CC=C1

References

General References
Not Available
BindingDB
50485606
RxNav
2675687
ChEBI
63925
ChEMBL
CHEMBL1050
ZINC
ZINC000013589951
PDBe Ligand
7WT
PDB Entries
8iq6 / 8iul / 8xjm

Clinical Trials

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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 Solubility0.0385 mg/mLALOGPS
logP4.05ALOGPS
logP3.06Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)4.31Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area97.99 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity110.4 m3·mol-1Chemaxon
Polarizability45.02 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0a4i-0009000000-90e611f48893156a5f1b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-d9d9871b6c8652cd56d6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-3279000000-8397de1c1f8f56fff6ec
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kki-0039000000-a33d3dc2518d15578c6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9775000000-db5e589b2c5de62127f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-4921000000-ebfbcaf082684523d6c5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.8586226
predicted
DarkChem Lite v0.1.0
[M-H]-190.01915
predicted
DeepCCS 1.0 (2019)
[M+H]+220.6932226
predicted
DarkChem Lite v0.1.0
[M+H]+191.84401
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.9119226
predicted
DarkChem Lite v0.1.0
[M+Na]+197.56548
predicted
DeepCCS 1.0 (2019)

Drug created at August 26, 2024 14:49 / Updated at September 16, 2024 01:09