RO-5045337
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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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 28189760
- BindingDB
- 50434287
- ChEMBL
- CHEMBL2386346
- ZINC
- ZINC000096270381
- PDBe Ligand
- 1F0
- PDB Entries
- 4ipf
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Myelogenous Leukemia, Chronic, Neoplasms, Myelogenous Leukemia, Acute 1 1 Completed Treatment Neoplasm 2 1 Completed Treatment Neoplasms, Hematologic 1 1 Completed Treatment Sarcomas 2
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
Property Value Source Water Solubility 5.24e-05 mg/mL ALOGPS logP 7.31 ALOGPS logP 6.88 Chemaxon logS -7.1 ALOGPS pKa (Strongest Basic) 5.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 82.52 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 199.78 m3·mol-1 Chemaxon Polarizability 78.93 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 252.86537 predictedDeepCCS 1.0 (2019) [M+H]+ 254.51859 predictedDeepCCS 1.0 (2019) [M+Na]+ 260.67545 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 14:27 / Updated at June 12, 2020 16:53