Domatinostat
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Domatinostat
- DrugBank Accession Number
- DB17521
- Background
Not Available
- Type
- Small Molecule
- Groups
- Withdrawn
- Structure
- Weight
- Average: 447.51
Monoisotopic: 447.13651073 - Chemical Formula
- C23H21N5O3S
- Synonyms
- (e)-n-(2-aminophenyl)-3-(1-((4-(1-methyl-1h-pyrazol-4-yl)phenyl)sulfonyl)-1h-pyrrol-3-yl)acrylamide
- 2-propenamide, n-(2-aminophenyl)-3-(1-((4-(1-methyl-1h-pyrazol-4-yl)phenyl)sulfonyl)-1h-pyrrol-3-yl)-, (2e)-
- Hdac inhibitor 4sc-202
- External IDs
- 4SC-202
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azoles
- Sub Class
- Pyrazoles
- Direct Parent
- Phenylpyrazoles
- Alternative Parents
- 2'-Aminoanilides / Benzenesulfonamides / Benzenesulfonyl compounds / N-arylamides / Aniline and substituted anilines / Substituted pyrroles / Sulfonyls / Organosulfonic acids and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides show 6 more
- Substituents
- 2'-aminoanilide / Amine / Amino acid or derivatives / Anilide / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 264ARM7UXX
- CAS number
- 910462-43-0
- InChI Key
- PRXXYMVLYKJITB-IZZDOVSWSA-N
- InChI
- InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+
- IUPAC Name
- (2E)-N-(2-aminophenyl)-3-{1-[4-(1-methyl-1H-pyrazol-4-yl)benzenesulfonyl]-1H-pyrrol-3-yl}prop-2-enamide
- SMILES
- CN1C=C(C=N1)C1=CC=C(C=C1)S(=O)(=O)N1C=CC(\C=C\C(=O)NC2=CC=CC=C2N)=C1
References
- General References
- Not Available
- External Links
- BindingDB
- 50470579
- ChEMBL
- CHEMBL4283683
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Active Not Recruiting Treatment Merkel Cell Carcinoma 1 2 Unknown Status Treatment Cancer / Gastrointestinal Tract Cancer 1 2 Withdrawn Treatment Merkel Cell Carcinoma 1 1, 2 Active Not Recruiting Treatment Stage III Malignant Melanoma 1
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 0.0279 mg/mL ALOGPS logP 2.87 ALOGPS logP 2.83 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 14.37 Chemaxon pKa (Strongest Basic) 3.24 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.01 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 137.86 m3·mol-1 Chemaxon Polarizability 47.92 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dj-0193700000-b08959c94b000247e52e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-ee38274057a72b80ce5f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fs-0123900000-0c1843c6608c42ffe7d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006y-0129700000-073843a4796a860d1c1a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05mn-1964600000-cb1d1f1bcb6a3fe83190 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0abc-3848900000-85a14ab13082a707cda0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 195.77483 predictedDeepCCS 1.0 (2019) [M+H]+ 198.1704 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.08292 predictedDeepCCS 1.0 (2019)
Drug created at February 14, 2023 19:53 / Updated at March 29, 2024 06:26