SAR-405838

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

Identification

Generic Name
SAR-405838
DrugBank Accession Number
DB12541
Background

SAR405838 has been used in trials studying the treatment of Neoplasm Malignant.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 562.51
Monoisotopic: 561.1961255
Chemical Formula
C29H34Cl2FN3O3
Synonyms
Not Available
External IDs
  • MI-77301
  • SAR405838

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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 alpha amino acid amides. These are amide derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid amides
Alternative Parents
Phenylpyrrolidines / Indolines / Pyrrolidinecarboxamides / Aralkylamines / Chlorobenzenes / Fluorobenzenes / Cyclohexanols / Aryl chlorides / Aryl fluorides / Pyrroles
show 11 more
Substituents
3-phenylpyrrolidine / Alcohol / Alpha-amino acid amide / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
8570LZ3RCA
CAS number
1303607-60-4
InChI Key
IDKAKZRYYDCJDU-HBMMIIHUSA-N
InChI
InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)/t16-,17-,22-,23-,25+,29+/m0/s1
IUPAC Name
(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
SMILES
CC(C)(C)C[C@@H]1N[C@H]([C@H](C2=C(F)C(Cl)=CC=C2)[C@]11C(=O)NC2=C1C=CC(Cl)=C2)C(=O)N[C@H]1CC[C@H](O)CC1

References

General References
Not Available
PubChem Compound
53476877
PubChem Substance
347828767
ChemSpider
30811498
BindingDB
50433561
ChEMBL
CHEMBL2381408
ZINC
ZINC000145424989
PDBe Ligand
7HC
PDB Entries
5trf

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMalignant Neoplasm2

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 Solubility0.00208 mg/mLALOGPS
logP4.69ALOGPS
logP5.08Chemaxon
logS-5.4ALOGPS
pKa (Strongest Acidic)12.88Chemaxon
pKa (Strongest Basic)8.99Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.46 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity147.33 m3·mol-1Chemaxon
Polarizability58.28 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-03dl-0000090000-4179b0a1bd1deab49e0b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000290000-1cb3504b9f1e8afdfec2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000090000-fedfa6d0fddf166c1038
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03xr-3256930000-40dc6511ade5e5fa2c36
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03xr-3002690000-e7caa0d72f0132b09c10
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9328150000-1d668691f97a588dcfd1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.12169
predicted
DeepCCS 1.0 (2019)
[M+H]+220.94658
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.5524
predicted
DeepCCS 1.0 (2019)

Transporters

Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Xenobiotic-transporting atpase activity
Specific Function
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells.
Gene Name
ABCB1
Uniprot ID
P08183
Uniprot Name
Multidrug resistance protein 1
Molecular Weight
141477.255 Da
References
  1. Kim M, Laramy JK, Gampa G, Parrish KE, Brundage R, Sarkaria JN, Elmquist WF: Brain Distributional Kinetics of a Novel MDM2 Inhibitor SAR405838: Implications for Use in Brain Tumor Therapy. Drug Metab Dispos. 2019 Dec;47(12):1403-1414. doi: 10.1124/dmd.119.088716. Epub 2019 Oct 16. [Article]

Drug created at October 20, 2016 22:47 / Updated at June 27, 2022 21:25