SAR-405838

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

Identification

Name
SAR-405838
Accession Number
DB12541
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
MI-77301 / SAR405838
Categories
UNII
8570LZ3RCA
CAS number
1303607-60-4
Weight
Average: 562.51
Monoisotopic: 561.1961255
Chemical Formula
C29H34Cl2FN3O3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
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
1CompletedTreatmentNeoplasms Malignant2

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/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 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

Drug created on October 20, 2016 16:47 / Updated on June 12, 2020 10:53

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