RO-5045337

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

Identification

Generic Name
RO-5045337
DrugBank Accession Number
DB14793
Background

RO-5045337 is under investigation in clinical trial NCT01164033 (A Study of RO5045337 in Patients With Solid Tumors).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 727.783
Monoisotopic: 726.277332148
Chemical Formula
C38H48Cl2N4O4S
Synonyms
Not Available
External IDs
  • RO5045337

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Q8MI0X869M
CAS number
939981-39-2
InChI Key
QBGKPEROWUKSBK-QPPIDDCLSA-N
InChI
InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
IUPAC Name
1-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole-1-carbonyl]-4-(3-methanesulfonylpropyl)piperazine
SMILES
CCOC1=C(C=CC(=C1)C(C)(C)C)C1=N[C@@](C)(C2=CC=C(Cl)C=C2)[C@](C)(N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1)C1=CC=C(Cl)C=C1

References

General References
Not Available
ChemSpider
28189760
BindingDB
50434287
ChEMBL
CHEMBL2386346
ZINC
ZINC000096270381
PDBe Ligand
1F0
PDB Entries
4ipf

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentMyelogenous Leukemia, Chronic, Neoplasms, Myelogenous Leukemia, Acute1
1CompletedTreatmentNeoplasm2
1CompletedTreatmentNeoplasms, Hematologic1
1CompletedTreatmentSarcomas2

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 Solubility5.24e-05 mg/mLALOGPS
logP7.31ALOGPS
logP6.88Chemaxon
logS-7.1ALOGPS
pKa (Strongest Basic)5.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area82.52 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity199.78 m3·mol-1Chemaxon
Polarizability78.93 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
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/MSsplash10-004i-0000000900-00b49d6ea42d0b395d26
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000001900-a304ba05eada8001370c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1000035900-801d8c2bb205fda4485a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0000113900-cf40e3c2616a2eb5f80c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0330029500-bae4e0c9184f62f72463
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-2509444200-8bc00fda6ed4f3f28585
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-252.86537
predicted
DeepCCS 1.0 (2019)
[M+H]+254.51859
predicted
DeepCCS 1.0 (2019)
[M+Na]+260.67545
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:27 / Updated at June 12, 2020 16:53