Idasanutlin

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

Identification

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Name
Idasanutlin
Accession Number
DB12325
Type
Small Molecule
Groups
Investigational
Description

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.

Structure
Thumb
Synonyms
Not Available
External IDs
RG-7388 / RG7388 / RO-5503781 / RO5503781
Categories
UNII
QSQ883V35U
CAS number
1229705-06-9
Weight
Average: 616.49
Monoisotopic: 615.1503182
Chemical Formula
C31H29Cl2F2N3O4
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
53358942
PubChem Substance
347828587
ChemSpider
30831264
BindingDB
50437206
ChEMBL
CHEMBL2402737

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1Active Not RecruitingTreatmentEssential Thrombocythemia (ET) / Polycythemia Vera (PV)1
1Active Not RecruitingTreatmentTumors, Solid1
1CompletedNot AvailableNeoplasms1
1CompletedTreatmentNeoplasms1
1CompletedTreatmentTumors, Solid1
1, 2Active Not RecruitingTreatmentNon-Hodgkin's Lymphoma (NHL)1
1, 2RecruitingTreatmentEstrogen Receptor-positive / HER2/Neu Negative / Stage III Breast Cancer / Stage IIIA Breast Cancer / Stage IIIB Breast Cancer / Stage IIIC Breast Cancer / Stage IV Breast Cancer1
1, 2RecruitingTreatmentFollicular Lymphoma (FL) / Lymphoma, Large B-Cell, Diffuse (DLBCL)1
1, 2RecruitingTreatmentGlioblastoma, Adult1
1, 2RecruitingTreatmentLeukemia Acute Myeloid Leukemia (AML)2
1, 2SuspendedTreatmentLoss of Chromosome 17p / Recurrent Plasma Cell Myeloma1
2RecruitingTreatmentPolycythemia Vera (PV)1
3RecruitingTreatmentLeukemia Acute Myeloid Leukemia (AML) / Neoplasms, Leukemia, Acute Myeloid Leukemia1

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 Solubility0.001 mg/mLALOGPS
logP5.75ALOGPS
logP4.5ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.45 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity156.9 m3·mol-1ChemAxon
Polarizability60.11 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Stilbene / Acylaminobenzoic acid or derivatives / Proline or derivatives / Alpha-amino acid amide / M-methoxybenzoic acid or derivatives / 3-phenylpyrrolidine / Alpha-amino acid or derivatives / Benzoic acid / Benzoic acid or derivatives / Anilide
show 47 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:57 / Updated on November 02, 2018 07:23