NAV

PEN-866

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

Identification

Generic Name
PEN-866
DrugBank Accession Number
DB16186
Background

PEN-866 is under investigation in clinical trial NCT03221400 (PEN-866 in Patients With Advanced Solid Malignancies).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 879.971
Monoisotopic: 879.359176186
Chemical Formula
C49H49N7O9
Synonyms
  • Hsp90-targeted sn-38 conjugate pen-866
External IDs
  • HDC SN-38
  • PEN-866
  • STA 12-8666
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
56DL1J49LR
CAS number
1472614-83-7
InChI Key
QTPZAEAYDWMVJO-GGCSAXROSA-N
InChI
InChI=1S/C49H49N7O9/c1-5-31-33-20-30(8-9-38(33)50-43-35(31)24-55-40(43)22-37-36(45(55)59)25-64-46(60)49(37,63)6-2)65-48(62)54-16-12-27(13-17-54)11-15-53-18-14-28-19-29(7-10-39(28)53)56-44(51-52-47(56)61)34-21-32(26(3)4)41(57)23-42(34)58/h7-10,14,18-23,26-27,57-58,63H,5-6,11-13,15-17,24-25H2,1-4H3,(H,52,61)/t49-/m0/s1
IUPAC Name
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-[2-(5-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}-1H-indol-1-yl)ethyl]piperidine-1-carboxylate
SMILES
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CCN4C=CC5=CC(=CC=C45)N4C(=O)NN=C4C4=CC(C(C)C)=C(O)C=C4O)CC3)C=C12

References

General References
Not Available
ChemSpider
81367702
ChEMBL
CHEMBL4297475

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Not Yet RecruitingTreatmentEwing's Sarcoma / Rhabdomyosarcomas1
1, 2RecruitingTreatmentAdenocarcinomas of the Gastroesophageal Junction / Advanced Malignant Neoplasm / Anal Squamous Cell Carcinoma / Carcinoma / Cervical Squamous Cell Carcinoma / Endometrial Adenocarcinomas / Gastric Adenocarcinoma / Gastric Cancer / Neoplasm / Pancreatic Adenocarcinoma / Pancreatic Ductal Adenocarcinoma (PDAC) / Penile squamous cell carcinoma / Small Cell Lung Cancer (SCLC) / Solid Carcinoma / Solid Tumors / Squamous Cell Carcinoma (SCC) / Squamous Cell Carcinoma (SCC) of the Vulva1

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 Solubility0.00983 mg/mLALOGPS
logP5.83ALOGPS
logP6.7Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)8.53Chemaxon
pKa (Strongest Basic)3.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area199.36 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity241.34 m3·mol-1Chemaxon
Polarizability95.68 Å3Chemaxon
Number of Rings10Chemaxon
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/MSsplash10-001i-0000300090-dbc8c4bbbb3f2ddbb7dc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03mr-0001800090-48fdbb4e4d8e3d8b150b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03ei-0000410090-772c42a392d2f49cda79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00c0-0003000090-e7c3542204ea36cc42cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01pn-0504910160-640ae0ee3f74bb413879
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0h00-1404430090-342e9532d6f49a075319
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at December 15, 2020 18:15 / Updated at December 20, 2020 03:38