This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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
Structure for PEN-866 (DB16186)
- 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
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ADNA topoisomerase 1 inhibitorHumans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- ChemSpider
- 81367702
- ChEMBL
- CHEMBL4297475
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data1, 2 Not Yet Recruiting Treatment Ewing's Sarcoma / Rhabdomyosarcomas 1 somestatus stop reason just information to hide 1, 2 Unknown Status Treatment Adenocarcinomas 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 Vulva 1 somestatus stop reason just information to hide
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
Property Value Source Water Solubility 0.00983 mg/mL ALOGPS logP 5.83 ALOGPS logP 6.7 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 8.53 Chemaxon pKa (Strongest Basic) 3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 199.36 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 241.34 m3·mol-1 Chemaxon Polarizability 95.68 Å3 Chemaxon Number of Rings 10 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Releases the supercoiling and torsional tension of DNA introduced during the DNA replication and transcription by transiently cleaving and rejoining one strand of the DNA duplex. Introduces a single-strand break via transesterification at a target site in duplex DNA. The scissile phosphodiester is attacked by the catalytic tyrosine of the enzyme, resulting in the formation of a DNA-(3'-phosphotyrosyl)-enzyme intermediate and the expulsion of a 5'-OH DNA strand. The free DNA strand then rotates around the intact phosphodiester bond on the opposing strand, thus removing DNA supercoils. Finally, in the religation step, the DNA 5'-OH attacks the covalent intermediate to expel the active-site tyrosine and restore the DNA phosphodiester backbone (By similarity). Regulates the alternative splicing of tissue factor (F3) pre-mRNA in endothelial cells. Involved in the circadian transcription of the core circadian clock component BMAL1 by altering the chromatin structure around the ROR response elements (ROREs) on the BMAL1 promoter
- Specific Function
- ATP binding
- Gene Name
- TOP1
- Uniprot ID
- P11387
- Uniprot Name
- DNA topoisomerase 1
- Molecular Weight
- 90725.19 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at December 15, 2020 18:15 / Updated at August 27, 2024 19:16