Idasanutlin
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Idasanutlin
- DrugBank Accession Number
- DB12325
- Background
Idasanutlin has been used in trials studying the treatment of Neoplasms, Non-Hodgkin's Lymphoma, Leukemia, Myeloid, Acute, Recurrent Plasma Cell Myeloma, and Neoplasms, Leukemia, Acute Myeloid Leukemia.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 616.49
Monoisotopic: 615.1503182 - Chemical Formula
- C31H29Cl2F2N3O4
- Synonyms
- BENZOIC ACID, 4-((((2R,3S,4R,5S)-3-(3-CHLORO-2-FLUOROPHENYL)-4-(4-CHLORO-2-FLUOROPHENYL)-4-CYANO-5-(2,2-DIMETHYLPROPYL)-2-PYRROLIDINYL)CARBONYL)AMINO)-3-METHOXY-
- Idasanutlin
- External IDs
- RG-7388
- RG7388
- RO-5503781
- RO5503781
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
- 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 stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Stilbenes
- Sub Class
- Not Available
- Direct Parent
- Stilbenes
- Alternative Parents
- Acylaminobenzoic acid and derivatives / Proline and derivatives / Alpha amino acid amides / M-methoxybenzoic acids and derivatives / Phenylpyrrolidines / Anilides / Methoxyanilines / Benzoic acids / Phenoxy compounds / Pyrrolidinecarboxamides show 22 more
- Substituents
- 3-phenylpyrrolidine / Acylaminobenzoic acid or derivatives / Alkyl aryl ether / Alpha-amino acid amide / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Anilide / Anisole show 47 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QSQ883V35U
- CAS number
- 1229705-06-9
- InChI Key
- TVTXCJFHQKSQQM-LJQIRTBHSA-N
- InChI
- InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
- IUPAC Name
- 4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid
- SMILES
- COC1=CC(=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1C1=CC=CC(Cl)=C1F)C1=CC=C(Cl)C=C1F)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 53358942
- PubChem Substance
- 347828587
- ChemSpider
- 30831264
- BindingDB
- 50437206
- ChEMBL
- CHEMBL2402737
- ZINC
- ZINC000096273105
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Terminated Treatment Acute Myeloid Leukemia 1 2 Recruiting Treatment Solid Tumors 1 2 Terminated Treatment Polycythemia Vera (PV) 1 1 Completed Not Available Neoplasm 1 1 Completed Treatment Acute Myeloid Leukemia 2
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 0.001 mg/mL ALOGPS logP 5.75 ALOGPS logP 4.5 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 3.91 Chemaxon pKa (Strongest Basic) 7.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.45 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 156.9 m3·mol-1 Chemaxon Polarizability 60.11 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 Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.90079 predictedDeepCCS 1.0 (2019) [M+H]+ 227.72566 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.3315 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:57 / Updated at July 18, 2023 22:57