NAV

OBP-801

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

Identification

Generic Name
OBP-801
DrugBank Accession Number
DB12279
Background

OBP-801 has been used in trials studying the treatment of Solid Tumor.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 473.6
Monoisotopic: 473.165428078
Chemical Formula
C20H31N3O6S2
Synonyms
Not Available
External IDs
  • YM-753
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when OBP-801 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when OBP-801 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when OBP-801 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when OBP-801 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when OBP-801 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Depsipeptides
Direct Parent
Cyclic depsipeptides
Alternative Parents
Dipeptides / Macrolide lactams / Macrolactams / Macrolides and analogues / Alpha amino acids and derivatives / Secondary alcohols / Carboxylic acid esters / Secondary carboxylic acid amides / Lactams / Lactones
show 9 more
Substituents
Alcohol / Aliphatic heteropolycyclic compound / Alpha-amino acid or derivatives / Alpha-dipeptide / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic depsipeptide
show 18 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
30Q3VS5HZ4
CAS number
328548-11-4
InChI Key
XFLBOEMFLGLWFF-HDXRNPEWSA-N
InChI
InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1
IUPAC Name
(1S,5S,6R,9S,15E,20R)-5-hydroxy-20-methyl-6-(propan-2-yl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILES
CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O

References

General References
Not Available
PubChem Compound
11178958
PubChem Substance
347828548
ChemSpider
9354048
ChEMBL
CHEMBL3126832
ZINC
ZINC000013917051

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Unknown StatusTreatmentSolid Tumors1

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 Solubility0.637 mg/mLALOGPS
logP0.27ALOGPS
logP-0.16Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.84Chemaxon
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.83 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity120.29 m3·mol-1Chemaxon
Polarizability47.39 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000x-8000900000-108962c4be86fc05f5fa
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-079d32f4d0636ce3444f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-abf69a7e2aaed75646ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000900000-5bcbc7db38ef0e9ab088
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-0000900000-2e1092bae69751b06fb5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0btj-1000900000-938a55d1b1c661181e6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-f06032c4052cbe6bac68
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]-200.3217
predicted
DeepCCS 1.0 (2019)
[M+H]+202.71727
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.61652
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:48 / Updated at June 12, 2020 16:53