NAV

Idasanutlin

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
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
PubChem Compound
53358942
PubChem Substance
347828587
ChemSpider
30831264
BindingDB
50437206
ChEMBL
CHEMBL2402737
ZINC
ZINC000096273105

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentAcute Myeloid Leukemia1
2RecruitingTreatmentSolid Tumors1
2TerminatedTreatmentPolycythemia Vera (PV)1
1CompletedNot AvailableNeoplasm1
1CompletedTreatmentAcute Myeloid Leukemia2

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, Negative (Annotated)Predicted LC-MS/MSsplash10-0239-0000092000-1e6a3b25a5672fc4fd17
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-0000095000-6ea75cf96ecf0c134d97
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1000970000-17ac5fbaa398ce09f83f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0001198000-e41233538f6db8df7ddf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100030000-94eda8fc7756d2a55a89
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-3903083000-da6db1ca88793e5f7ebb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-225.90079
predicted
DeepCCS 1.0 (2019)
[M+H]+227.72566
predicted
DeepCCS 1.0 (2019)
[M+Na]+233.3315
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:57 / Updated at July 18, 2023 22:57