JQ1
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- JQ1
- DrugBank Accession Number
- DB17021
- Background
First-in-class potent and selective inhibitor of the BRD4 signaling pathway.1
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 456.99
Monoisotopic: 456.1386749 - Chemical Formula
- C23H25ClN4O2S
- Synonyms
- (s)-(+)-tert-butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate
- 6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine-6-acetic acid, 4-(4-chlorophenyl)-2,3,9-trimethyl-, 1,1-dimethylethyl ester, (6s)-
- Tert-butyl 2-((6s)-4-(4-chlorophenyl)-2,3,9-trimethyl-6h-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-6-yl)acetate
- External IDs
- (+)-JQ1
- (S)-JQ1
- JQ-1
- JQ1
Pharmacology
- Indication
Not Available
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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
- 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
- 1MRH0IMX0W
- CAS number
- 1268524-70-4
- InChI Key
- DNVXATUJJDPFDM-KRWDZBQOSA-N
- InChI
- InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
- IUPAC Name
- tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
- SMILES
- CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1
References
- General References
- Shi X, Liu C, Liu B, Chen J, Wu X, Gong W: JQ1: a novel potential therapeutic target. Pharmazie. 2018 Sep 1;73(9):491-493. doi: 10.1691/ph.2018.8480. [Article]
- External Links
- ChemSpider
- 26323622
- BindingDB
- 50365262
- ChEBI
- 137113
- ChEMBL
- CHEMBL1957266
- ZINC
- ZINC000057318556
- Wikipedia
- JQ1
Clinical Trials
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 0.0102 mg/mL ALOGPS logP 3.58 ALOGPS logP 5.26 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 17.26 Chemaxon pKa (Strongest Basic) 4.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 69.37 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 134.35 m3·mol-1 Chemaxon Polarizability 49.18 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Drug created at October 11, 2022 15:23 / Updated at December 01, 2022 11:33