NAV

Dopastatin

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

Identification

Generic Name
Dopastatin
DrugBank Accession Number
DB16144
Background

Dopastatin is under investigation in clinical trial NCT04335357 (TBR-760 in Adult Patients With Non-functioning Pituitary Adenomas).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 1694.21
Monoisotopic: 1692.784147935
Chemical Formula
C86H116N16O12S4
Synonyms
Not Available
External IDs
  • BIM-23A760
  • TBR-760
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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
L32IM11DV4
CAS number
868562-36-1
InChI Key
WLBJBODHTIKYSL-RXHQQAJBSA-N
InChI
InChI=1S/C86H116N16O12S4/c1-5-30-101-41-51(32-60-58-17-14-22-64-76(58)54(39-91-64)36-72(60)101)43-115-47-74(105)89-29-13-11-21-66(93-75(106)48-116-44-52-33-61-59-18-15-23-65-77(59)55(40-92-65)37-73(61)102(42-52)31-6-2)81(109)99-70-45-117-118-46-71(86(114)100-78(49(4)103)79(88)107)98-80(108)62(7-3)94-82(110)67(20-10-12-28-87)95-84(112)69(35-53-38-90-63-19-9-8-16-57(53)63)97-83(111)68(96-85(70)113)34-50-24-26-56(104)27-25-50/h8-9,14-19,22-27,38-40,49,51-52,60-62,66-73,78,90-92,103-104H,5-7,10-13,20-21,28-37,41-48,87H2,1-4H3,(H2,88,107)(H,89,105)(H,93,106)(H,94,110)(H,95,112)(H,96,113)(H,97,111)(H,98,108)(H,99,109)(H,100,114)/t49-,51-,52-,60-,61-,62?,66-,67+,68?,69-,70?,71+,72-,73-,78+/m1/s1
IUPAC Name
(2R)-N-[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-{[(1S,2R)-1-carbamoyl-2-hydroxypropyl]carbamoyl}-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-[(1H-indol-3-yl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl]-2,6-bis[2-({[(2R,4R,7R)-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(15),9,12(16),13-tetraen-4-yl]methyl}sulfanyl)acetamido]hexanamide
SMILES
[H][C@@]12CC3=CNC4=C3C(=CC=C4)[C@@]1([H])C[C@@H](CSCC(=O)NCCCC[C@@H](NC(=O)CSC[C@H]1CN(CCC)[C@]3([H])CC4=CNC5=C4C(=CC=C5)[C@@]3([H])C1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=C3C=CC=C4)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)CN2CCC

References

General References
Not Available
Not Available

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2Not Yet RecruitingTreatmentNon-functioning Pituitary Adenomas / Pituitary Tumor, Nonfunctioning1
2TerminatedTreatmentAcromegaly1
2TerminatedTreatmentCarcinoid Syndrome1

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 Solubility0.00265 mg/mLALOGPS
logP4.88ALOGPS
logP3.2Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.81Chemaxon
pKa (Strongest Basic)10.36Chemaxon
Physiological Charge3Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count16Chemaxon
Polar Surface Area425.32 Å2Chemaxon
Rotatable Bond Count33Chemaxon
Refractivity464.79 m3·mol-1Chemaxon
Polarizability185.66 Å3Chemaxon
Number of Rings12Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-004l-0012009000-5ad5984ed7f1e7991d4d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-0102009000-f91431e743519220ec4e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00mp-0113159370-64afcb5926e8908363e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056s-0044059000-b1433840f3344c5fda8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-1327211910-ce65ed91136030c92daa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03l0-1074391500-15e46bbdf227506c9ea8
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:13 / Updated at December 20, 2020 03:37